2-[8-(chloromethyl)isoquinolin-6-yl]acetonitrile;2-[4-(chloromethyl)naphthalen-2-yl]acetonitrile;2-[5-(chloromethyl)quinolin-7-yl]acetonitrile;2-[8-(chloromethyl)quinolin-6-yl]acetonitrile;[6-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate;[3-(cyanomethyl)naphthalen-1-yl]methyl carbamimidothioate;[6-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate;[7-(cyanomethyl)quinolin-5-yl]methyl carbamimidothioate;thiourea;tetrahydrochloride

C106H106Cl8N30S8 — CID 157446782

IUPAC2-[8-(chloromethyl)isoquinolin-6-yl]acetonitrile;2-[4-(chloromethyl)naphthalen-2-yl]acetonitrile;2-[5-(chloromethyl)quinolin-7-yl]acetonitrile;2-[8-(chloromethyl)quinolin-6-yl]acetonitrile;[6-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate;[3-(cyanomethyl)naphthalen-1-yl]methyl carbamimidothioate;[6-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate;[7-(cyanomethyl)quinolin-5-yl]methyl carbamimidothioate;thiourea;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.N#CCc1cc(CCl)c2ccccc2c1.N#CCc1cc(CCl)c2cccnc2c1.N#CCc1cc(CCl)c2cnccc2c1.N#CCc1cc(CCl)c2ncccc2c1.NC(N)=S.NC(N)=S.NC(N)=S.NC(N)=S.[H]/N=C(\N)SCc1cc(CC#N)cc2ccccc12.[H]/N=C(\N)SCc1cc(CC#N)cc2cccnc12.[H]/N=C(\N)SCc1cc(CC#N)cc2ccncc12.[H]/N=C(\N)SCc1cc(CC#N)cc2ncccc12
InChIInChI=1S/C14H13N3S.C13H10ClN.3C13H12N4S.3C12H9ClN2.4CH4N2S.4ClH/c15-6-5-10-7-11-3-1-2-4-13(11)12(8-10)9-18-14(16)17;14-9-12-8-10(5-6-15)7-11-3-1-2-4-13(11)12;14-3-1-9-5-10-2-4-17-7-12(10)11(6-9)8-18-13(15)16;14-4-3-9-6-10(8-18-13(15)16)11-2-1-5-17-12(11)7-9;14-4-3-9-6-10-2-1-5-17-12(10)11(7-9)8-18-13(15)16;13-7-11-6-9(1-3-14)5-10-2-4-15-8-12(10)11;13-8-10-6-9(3-4-14)7-12-11(10)2-1-5-15-12;13-8-11-7-9(3-4-14)6-10-2-1-5-15-12(10)11;4*2-1(3)4;;;;/h1-4,7-8H,5,9H2,(H3,16,17);1-4,7-8H,5,9H2;2,4-7H,1,8H2,(H3,15,16);2*1-2,5-7H,3,8H2,(H3,15,16);2,4-6,8H,1,7H2;2*1-2,5-7H,3,8H2;4*(H4,2,3,4);4*1H
InChIKeyUEDKCJVTZDARPD-UHFFFAOYSA-N
MW2340.38 g/mol
LogP21.52
Rot. Bonds20

About 2-[8-(chloromethyl)isoquinolin-6-yl]acetonitrile;2-[4-(chloromethyl)naphthalen-2-yl]acetonitrile;2-[5-(chloromethyl)quinolin-7-yl]acetonitrile;2-[8-(chloromethyl)quinolin-6-yl]acetonitrile;[6-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate;[3-(cyanomethyl)naphthalen-1-yl]methyl carbamimidothioate;[6-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate;[7-(cyanomethyl)quinolin-5-yl]methyl carbamimidothioate;thiourea;tetrahydrochloride

2-[8-(chloromethyl)isoquinolin-6-yl]acetonitrile;2-[4-(chloromethyl)naphthalen-2-yl]acetonitrile;2-[5-(chloromethyl)quinolin-7-yl]acetonitrile;2-[8-(chloromethyl)quinolin-6-yl]acetonitrile;[6-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate;[3-(cyanomethyl)naphthalen-1-yl]methyl carbamimidothioate;[6-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate;[7-(cyanomethyl)quinolin-5-yl]methyl carbamimidothioate;thiourea;tetrahydrochloride (PubChem CID 157446782) has the molecular formula C106H106Cl8N30S8 and a molecular weight of 2340.38 g/mol. Its IUPAC name is 2-[8-(chloromethyl)isoquinolin-6-yl]acetonitrile;2-[4-(chloromethyl)naphthalen-2-yl]acetonitrile;2-[5-(chloromethyl)quinolin-7-yl]acetonitrile;2-[8-(chloromethyl)quinolin-6-yl]acetonitrile;[6-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate;[3-(cyanomethyl)naphthalen-1-yl]methyl carbamimidothioate;[6-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate;[7-(cyanomethyl)quinolin-5-yl]methyl carbamimidothioate;thiourea;tetrahydrochloride.

Molecular Properties

Compound Name2-[8-(chloromethyl)isoquinolin-6-yl]acetonitrile;2-[4-(chloromethyl)naphthalen-2-yl]acetonitrile;2-[5-(chloromethyl)quinolin-7-yl]acetonitrile;2-[8-(chloromethyl)quinolin-6-yl]acetonitrile;[6-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate;[3-(cyanomethyl)naphthalen-1-yl]methyl carbamimidothioate;[6-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate;[7-(cyanomethyl)quinolin-5-yl]methyl carbamimidothioate;thiourea;tetrahydrochloride
PubChem CID157446782
Molecular FormulaC106H106Cl8N30S8
Molecular Weight2340.38 g/mol
Exact Mass2334.45
IUPAC Name2-[8-(chloromethyl)isoquinolin-6-yl]acetonitrile;2-[4-(chloromethyl)naphthalen-2-yl]acetonitrile;2-[5-(chloromethyl)quinolin-7-yl]acetonitrile;2-[8-(chloromethyl)quinolin-6-yl]acetonitrile;[6-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate;[3-(cyanomethyl)naphthalen-1-yl]methyl carbamimidothioate;[6-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate;[7-(cyanomethyl)quinolin-5-yl]methyl carbamimidothioate;thiourea;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.N#CCc1cc(CCl)c2ccccc2c1.N#CCc1cc(CCl)c2cccnc2c1.N#CCc1cc(CCl)c2cnccc2c1.N#CCc1cc(CCl)c2ncccc2c1.NC(N)=S.NC(N)=S.NC(N)=S.NC(N)=S.[H]/N=C(\N)SCc1cc(CC#N)cc2ccccc12.[H]/N=C(\N)SCc1cc(CC#N)cc2cccnc12.[H]/N=C(\N)SCc1cc(CC#N)cc2ccncc12.[H]/N=C(\N)SCc1cc(CC#N)cc2ncccc12
InChIInChI=1S/C14H13N3S.C13H10ClN.3C13H12N4S.3C12H9ClN2.4CH4N2S.4ClH/c15-6-5-10-7-11-3-1-2-4-13(11)12(8-10)9-18-14(16)17;14-9-12-8-10(5-6-15)7-11-3-1-2-4-13(11)12;14-3-1-9-5-10-2-4-17-7-12(10)11(6-9)8-18-13(15)16;14-4-3-9-6-10(8-18-13(15)16)11-2-1-5-17-12(11)7-9;14-4-3-9-6-10-2-1-5-17-12(10)11(7-9)8-18-13(15)16;13-7-11-6-9(1-3-14)5-10-2-4-15-8-12(10)11;13-8-10-6-9(3-4-14)7-12-11(10)2-1-5-15-12;13-8-11-7-9(3-4-14)6-10-2-1-5-15-12(10)11;4*2-1(3)4;;;;/h1-4,7-8H,5,9H2,(H3,16,17);1-4,7-8H,5,9H2;2,4-7H,1,8H2,(H3,15,16);2*1-2,5-7H,3,8H2,(H3,15,16);2,4-6,8H,1,7H2;2*1-2,5-7H,3,8H2;4*(H4,2,3,4);4*1H
InChIKeyUEDKCJVTZDARPD-UHFFFAOYSA-N
XLogP21.52
TPSA675.30 Ų
H-Bond Donors16
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002340.38
LogP ≤ 521.52
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[8-(chloromethyl)isoquinolin-6-yl]acetonitrile;2-[4-(chloromethyl)naphthalen-2-yl]acetonitrile;2-[5-(chloromethyl)quinolin-7-yl]acetonitrile;2-[8-(chloromethyl)quinolin-6-yl]acetonitrile;[6-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate;[3-(cyanomethyl)naphthalen-1-yl]methyl carbamimidothioate;[6-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate;[7-(cyanomethyl)quinolin-5-yl]methyl carbamimidothioate;thiourea;tetrahydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(chloromethyl)isoquinolin-6-yl]acetonitrile;2-[4-(chloromethyl)naphthalen-2-yl]acetonitrile;2-[5-(chloromethyl)quinolin-7-yl]acetonitrile;2-[8-(chloromethyl)quinolin-6-yl]acetonitrile;[6-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate;[3-(cyanomethyl)naphthalen-1-yl]methyl carbamimidothioate;[6-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate;[7-(cyanomethyl)quinolin-5-yl]methyl carbamimidothioate;thiourea;tetrahydrochloride?
The IUPAC name of 2-[8-(chloromethyl)isoquinolin-6-yl]acetonitrile;2-[4-(chloromethyl)naphthalen-2-yl]acetonitrile;2-[5-(chloromethyl)quinolin-7-yl]acetonitrile;2-[8-(chloromethyl)quinolin-6-yl]acetonitrile;[6-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate;[3-(cyanomethyl)naphthalen-1-yl]methyl carbamimidothioate;[6-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate;[7-(cyanomethyl)quinolin-5-yl]methyl carbamimidothioate;thiourea;tetrahydrochloride (CID 157446782) is 2-[8-(chloromethyl)isoquinolin-6-yl]acetonitrile;2-[4-(chloromethyl)naphthalen-2-yl]acetonitrile;2-[5-(chloromethyl)quinolin-7-yl]acetonitrile;2-[8-(chloromethyl)quinolin-6-yl]acetonitrile;[6-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate;[3-(cyanomethyl)naphthalen-1-yl]methyl carbamimidothioate;[6-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate;[7-(cyanomethyl)quinolin-5-yl]methyl carbamimidothioate;thiourea;tetrahydrochloride.
What is the SMILES notation for 2-[8-(chloromethyl)isoquinolin-6-yl]acetonitrile;2-[4-(chloromethyl)naphthalen-2-yl]acetonitrile;2-[5-(chloromethyl)quinolin-7-yl]acetonitrile;2-[8-(chloromethyl)quinolin-6-yl]acetonitrile;[6-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate;[3-(cyanomethyl)naphthalen-1-yl]methyl carbamimidothioate;[6-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate;[7-(cyanomethyl)quinolin-5-yl]methyl carbamimidothioate;thiourea;tetrahydrochloride?
The canonical SMILES for 2-[8-(chloromethyl)isoquinolin-6-yl]acetonitrile;2-[4-(chloromethyl)naphthalen-2-yl]acetonitrile;2-[5-(chloromethyl)quinolin-7-yl]acetonitrile;2-[8-(chloromethyl)quinolin-6-yl]acetonitrile;[6-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate;[3-(cyanomethyl)naphthalen-1-yl]methyl carbamimidothioate;[6-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate;[7-(cyanomethyl)quinolin-5-yl]methyl carbamimidothioate;thiourea;tetrahydrochloride is Cl.Cl.Cl.Cl.N#CCc1cc(CCl)c2ccccc2c1.N#CCc1cc(CCl)c2cccnc2c1.N#CCc1cc(CCl)c2cnccc2c1.N#CCc1cc(CCl)c2ncccc2c1.NC(N)=S.NC(N)=S.NC(N)=S.NC(N)=S.[H]/N=C(\N)SCc1cc(CC#N)cc2ccccc12.[H]/N=C(\N)SCc1cc(CC#N)cc2cccnc12.[H]/N=C(\N)SCc1cc(CC#N)cc2ccncc12.[H]/N=C(\N)SCc1cc(CC#N)cc2ncccc12.
What is the InChIKey of 2-[8-(chloromethyl)isoquinolin-6-yl]acetonitrile;2-[4-(chloromethyl)naphthalen-2-yl]acetonitrile;2-[5-(chloromethyl)quinolin-7-yl]acetonitrile;2-[8-(chloromethyl)quinolin-6-yl]acetonitrile;[6-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate;[3-(cyanomethyl)naphthalen-1-yl]methyl carbamimidothioate;[6-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate;[7-(cyanomethyl)quinolin-5-yl]methyl carbamimidothioate;thiourea;tetrahydrochloride?
The InChIKey is UEDKCJVTZDARPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S.C13H10ClN.3C13H12N4S.3C12H9ClN2.4CH4N2S.4ClH/c15-6-5-10-7-11-3-1-2-4-13(11)12(8-10)9-18-14(16)17;14-9-12-8-10(5-6-15)7-11-3-1-2-4-13(11)12;14-3-1-9-5-10-2-4-17-7-12(10)11(6-9)8-18-13(15)16;14-4-3-9-6-10(8-18-13(15)16)11-2-1-5-17-12(11)7-9;14-4-3-9-6-10-2-1-5-17-12(10)11(7-9)8-18-13(15)16;13-7-11-6-9(1-3-14)5-10-2-4-15-8-12(10)11;13-8-10-6-9(3-4-14)7-12-11(10)2-1-5-15-12;13-8-11-7-9(3-4-14)6-10-2-1-5-15-12(10)11;4*2-1(3)4;;;;/h1-4,7-8H,5,9H2,(H3,16,17);1-4,7-8H,5,9H2;2,4-7H,1,8H2,(H3,15,16);2*1-2,5-7H,3,8H2,(H3,15,16);2,4-6,8H,1,7H2;2*1-2,5-7H,3,8H2;4*(H4,2,3,4);4*1H.
What are the key properties of 2-[8-(chloromethyl)isoquinolin-6-yl]acetonitrile;2-[4-(chloromethyl)naphthalen-2-yl]acetonitrile;2-[5-(chloromethyl)quinolin-7-yl]acetonitrile;2-[8-(chloromethyl)quinolin-6-yl]acetonitrile;[6-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate;[3-(cyanomethyl)naphthalen-1-yl]methyl carbamimidothioate;[6-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate;[7-(cyanomethyl)quinolin-5-yl]methyl carbamimidothioate;thiourea;tetrahydrochloride?
2-[8-(chloromethyl)isoquinolin-6-yl]acetonitrile;2-[4-(chloromethyl)naphthalen-2-yl]acetonitrile;2-[5-(chloromethyl)quinolin-7-yl]acetonitrile;2-[8-(chloromethyl)quinolin-6-yl]acetonitrile;[6-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate;[3-(cyanomethyl)naphthalen-1-yl]methyl carbamimidothioate;[6-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate;[7-(cyanomethyl)quinolin-5-yl]methyl carbamimidothioate;thiourea;tetrahydrochloride has a molecular weight of 2340.38 g/mol, XLogP of 21.52, 20 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(chloromethyl)isoquinolin-6-yl]acetonitrile;2-[4-(chloromethyl)naphthalen-2-yl]acetonitrile;2-[5-(chloromethyl)quinolin-7-yl]acetonitrile;2-[8-(chloromethyl)quinolin-6-yl]acetonitrile;[6-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate;[3-(cyanomethyl)naphthalen-1-yl]methyl carbamimidothioate;[6-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate;[7-(cyanomethyl)quinolin-5-yl]methyl carbamimidothioate;thiourea;tetrahydrochloride is sourced from PubChem (CID 157446782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).