1-[2-(bromomethyl)phenyl]-4-cyclohexylbutan-2-one;4-cyclohexyl-1-[2-(hydroxymethyl)phenyl]butan-2-one;[2-(4-cyclohexyl-2-oxobutyl)phenyl]methyl carbamimidothioate;dichloromethane;1,4-dihydroisochromen-3-one;ethanol;oxolane;phenylmethanamine;thiourea;tribromophosphane;hydrobromide

C76H111Br5Cl2N5O8PS2 — CID 161003244

IUPAC1-[2-(bromomethyl)phenyl]-4-cyclohexylbutan-2-one;4-cyclohexyl-1-[2-(hydroxymethyl)phenyl]butan-2-one;[2-(4-cyclohexyl-2-oxobutyl)phenyl]methyl carbamimidothioate;dichloromethane;1,4-dihydroisochromen-3-one;ethanol;oxolane;phenylmethanamine;thiourea;tribromophosphane;hydrobromide
SMILESBr.BrP(Br)Br.C1CCOC1.CCO.ClCCl.NC(N)=S.NCc1ccccc1.O=C(CCC1CCCCC1)Cc1ccccc1CBr.O=C(CCC1CCCCC1)Cc1ccccc1CO.O=C1Cc2ccccc2CO1.[H]/N=C(\N)SCc1ccccc1CC(=O)CCC1CCCCC1
InChIInChI=1S/C18H26N2OS.C17H23BrO.C17H24O2.C9H8O2.C7H9N.C4H8O.C2H6O.CH2Cl2.CH4N2S.Br3P.BrH/c19-18(20)22-13-16-9-5-4-8-15(16)12-17(21)11-10-14-6-2-1-3-7-14;2*18-13-16-9-5-4-8-15(16)12-17(19)11-10-14-6-2-1-3-7-14;10-9-5-7-3-1-2-4-8(7)6-11-9;8-6-7-4-2-1-3-5-7;1-2-4-5-3-1;1-2-3;2-1-3;2-1(3)4;1-4(2)3;/h4-5,8-9,14H,1-3,6-7,10-13H2,(H3,19,20);4-5,8-9,14H,1-3,6-7,10-13H2;4-5,8-9,14,18H,1-3,6-7,10-13H2;1-4H,5-6H2;1-5H,6,8H2;1-4H2;3H,2H2,1H3;1H2;(H4,2,3,4);;1H
InChIKeyKRRKLLINGUEMNH-UHFFFAOYSA-N
MW1788.28 g/mol
LogP20.80
Rot. Bonds20

About 1-[2-(bromomethyl)phenyl]-4-cyclohexylbutan-2-one;4-cyclohexyl-1-[2-(hydroxymethyl)phenyl]butan-2-one;[2-(4-cyclohexyl-2-oxobutyl)phenyl]methyl carbamimidothioate;dichloromethane;1,4-dihydroisochromen-3-one;ethanol;oxolane;phenylmethanamine;thiourea;tribromophosphane;hydrobromide

1-[2-(bromomethyl)phenyl]-4-cyclohexylbutan-2-one;4-cyclohexyl-1-[2-(hydroxymethyl)phenyl]butan-2-one;[2-(4-cyclohexyl-2-oxobutyl)phenyl]methyl carbamimidothioate;dichloromethane;1,4-dihydroisochromen-3-one;ethanol;oxolane;phenylmethanamine;thiourea;tribromophosphane;hydrobromide (PubChem CID 161003244) has the molecular formula C76H111Br5Cl2N5O8PS2 and a molecular weight of 1788.28 g/mol. Its IUPAC name is 1-[2-(bromomethyl)phenyl]-4-cyclohexylbutan-2-one;4-cyclohexyl-1-[2-(hydroxymethyl)phenyl]butan-2-one;[2-(4-cyclohexyl-2-oxobutyl)phenyl]methyl carbamimidothioate;dichloromethane;1,4-dihydroisochromen-3-one;ethanol;oxolane;phenylmethanamine;thiourea;tribromophosphane;hydrobromide.

Molecular Properties

Compound Name1-[2-(bromomethyl)phenyl]-4-cyclohexylbutan-2-one;4-cyclohexyl-1-[2-(hydroxymethyl)phenyl]butan-2-one;[2-(4-cyclohexyl-2-oxobutyl)phenyl]methyl carbamimidothioate;dichloromethane;1,4-dihydroisochromen-3-one;ethanol;oxolane;phenylmethanamine;thiourea;tribromophosphane;hydrobromide
PubChem CID161003244
Molecular FormulaC76H111Br5Cl2N5O8PS2
Molecular Weight1788.28 g/mol
Exact Mass1781.29
IUPAC Name1-[2-(bromomethyl)phenyl]-4-cyclohexylbutan-2-one;4-cyclohexyl-1-[2-(hydroxymethyl)phenyl]butan-2-one;[2-(4-cyclohexyl-2-oxobutyl)phenyl]methyl carbamimidothioate;dichloromethane;1,4-dihydroisochromen-3-one;ethanol;oxolane;phenylmethanamine;thiourea;tribromophosphane;hydrobromide
SMILESBr.BrP(Br)Br.C1CCOC1.CCO.ClCCl.NC(N)=S.NCc1ccccc1.O=C(CCC1CCCCC1)Cc1ccccc1CBr.O=C(CCC1CCCCC1)Cc1ccccc1CO.O=C1Cc2ccccc2CO1.[H]/N=C(\N)SCc1ccccc1CC(=O)CCC1CCCCC1
InChIInChI=1S/C18H26N2OS.C17H23BrO.C17H24O2.C9H8O2.C7H9N.C4H8O.C2H6O.CH2Cl2.CH4N2S.Br3P.BrH/c19-18(20)22-13-16-9-5-4-8-15(16)12-17(21)11-10-14-6-2-1-3-7-14;2*18-13-16-9-5-4-8-15(16)12-17(19)11-10-14-6-2-1-3-7-14;10-9-5-7-3-1-2-4-8(7)6-11-9;8-6-7-4-2-1-3-5-7;1-2-4-5-3-1;1-2-3;2-1-3;2-1(3)4;1-4(2)3;/h4-5,8-9,14H,1-3,6-7,10-13H2,(H3,19,20);4-5,8-9,14H,1-3,6-7,10-13H2;4-5,8-9,14,18H,1-3,6-7,10-13H2;1-4H,5-6H2;1-5H,6,8H2;1-4H2;3H,2H2,1H3;1H2;(H4,2,3,4);;1H
InChIKeyKRRKLLINGUEMNH-UHFFFAOYSA-N
XLogP20.80
TPSA255.13 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001788.28
LogP ≤ 520.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[2-(bromomethyl)phenyl]-4-cyclohexylbutan-2-one;4-cyclohexyl-1-[2-(hydroxymethyl)phenyl]butan-2-one;[2-(4-cyclohexyl-2-oxobutyl)phenyl]methyl carbamimidothioate;dichloromethane;1,4-dihydroisochromen-3-one;ethanol;oxolane;phenylmethanamine;thiourea;tribromophosphane;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)phenyl]-4-cyclohexylbutan-2-one;4-cyclohexyl-1-[2-(hydroxymethyl)phenyl]butan-2-one;[2-(4-cyclohexyl-2-oxobutyl)phenyl]methyl carbamimidothioate;dichloromethane;1,4-dihydroisochromen-3-one;ethanol;oxolane;phenylmethanamine;thiourea;tribromophosphane;hydrobromide?
The IUPAC name of 1-[2-(bromomethyl)phenyl]-4-cyclohexylbutan-2-one;4-cyclohexyl-1-[2-(hydroxymethyl)phenyl]butan-2-one;[2-(4-cyclohexyl-2-oxobutyl)phenyl]methyl carbamimidothioate;dichloromethane;1,4-dihydroisochromen-3-one;ethanol;oxolane;phenylmethanamine;thiourea;tribromophosphane;hydrobromide (CID 161003244) is 1-[2-(bromomethyl)phenyl]-4-cyclohexylbutan-2-one;4-cyclohexyl-1-[2-(hydroxymethyl)phenyl]butan-2-one;[2-(4-cyclohexyl-2-oxobutyl)phenyl]methyl carbamimidothioate;dichloromethane;1,4-dihydroisochromen-3-one;ethanol;oxolane;phenylmethanamine;thiourea;tribromophosphane;hydrobromide.
What is the SMILES notation for 1-[2-(bromomethyl)phenyl]-4-cyclohexylbutan-2-one;4-cyclohexyl-1-[2-(hydroxymethyl)phenyl]butan-2-one;[2-(4-cyclohexyl-2-oxobutyl)phenyl]methyl carbamimidothioate;dichloromethane;1,4-dihydroisochromen-3-one;ethanol;oxolane;phenylmethanamine;thiourea;tribromophosphane;hydrobromide?
The canonical SMILES for 1-[2-(bromomethyl)phenyl]-4-cyclohexylbutan-2-one;4-cyclohexyl-1-[2-(hydroxymethyl)phenyl]butan-2-one;[2-(4-cyclohexyl-2-oxobutyl)phenyl]methyl carbamimidothioate;dichloromethane;1,4-dihydroisochromen-3-one;ethanol;oxolane;phenylmethanamine;thiourea;tribromophosphane;hydrobromide is Br.BrP(Br)Br.C1CCOC1.CCO.ClCCl.NC(N)=S.NCc1ccccc1.O=C(CCC1CCCCC1)Cc1ccccc1CBr.O=C(CCC1CCCCC1)Cc1ccccc1CO.O=C1Cc2ccccc2CO1.[H]/N=C(\N)SCc1ccccc1CC(=O)CCC1CCCCC1.
What is the InChIKey of 1-[2-(bromomethyl)phenyl]-4-cyclohexylbutan-2-one;4-cyclohexyl-1-[2-(hydroxymethyl)phenyl]butan-2-one;[2-(4-cyclohexyl-2-oxobutyl)phenyl]methyl carbamimidothioate;dichloromethane;1,4-dihydroisochromen-3-one;ethanol;oxolane;phenylmethanamine;thiourea;tribromophosphane;hydrobromide?
The InChIKey is KRRKLLINGUEMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS.C17H23BrO.C17H24O2.C9H8O2.C7H9N.C4H8O.C2H6O.CH2Cl2.CH4N2S.Br3P.BrH/c19-18(20)22-13-16-9-5-4-8-15(16)12-17(21)11-10-14-6-2-1-3-7-14;2*18-13-16-9-5-4-8-15(16)12-17(19)11-10-14-6-2-1-3-7-14;10-9-5-7-3-1-2-4-8(7)6-11-9;8-6-7-4-2-1-3-5-7;1-2-4-5-3-1;1-2-3;2-1-3;2-1(3)4;1-4(2)3;/h4-5,8-9,14H,1-3,6-7,10-13H2,(H3,19,20);4-5,8-9,14H,1-3,6-7,10-13H2;4-5,8-9,14,18H,1-3,6-7,10-13H2;1-4H,5-6H2;1-5H,6,8H2;1-4H2;3H,2H2,1H3;1H2;(H4,2,3,4);;1H.
What are the key properties of 1-[2-(bromomethyl)phenyl]-4-cyclohexylbutan-2-one;4-cyclohexyl-1-[2-(hydroxymethyl)phenyl]butan-2-one;[2-(4-cyclohexyl-2-oxobutyl)phenyl]methyl carbamimidothioate;dichloromethane;1,4-dihydroisochromen-3-one;ethanol;oxolane;phenylmethanamine;thiourea;tribromophosphane;hydrobromide?
1-[2-(bromomethyl)phenyl]-4-cyclohexylbutan-2-one;4-cyclohexyl-1-[2-(hydroxymethyl)phenyl]butan-2-one;[2-(4-cyclohexyl-2-oxobutyl)phenyl]methyl carbamimidothioate;dichloromethane;1,4-dihydroisochromen-3-one;ethanol;oxolane;phenylmethanamine;thiourea;tribromophosphane;hydrobromide has a molecular weight of 1788.28 g/mol, XLogP of 20.80, 20 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)phenyl]-4-cyclohexylbutan-2-one;4-cyclohexyl-1-[2-(hydroxymethyl)phenyl]butan-2-one;[2-(4-cyclohexyl-2-oxobutyl)phenyl]methyl carbamimidothioate;dichloromethane;1,4-dihydroisochromen-3-one;ethanol;oxolane;phenylmethanamine;thiourea;tribromophosphane;hydrobromide is sourced from PubChem (CID 161003244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).