5-bromo-3H-2-benzofuran-1-one;4-bromo-2-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]benzamide;[5-bromo-2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl carbamimidothioate;dichloromethane;(3-methylphenyl)methanamine;oxolane;thiourea;hydrobromide

C55H65Br4Cl2N7O8S2 — CID 167693100

IUPAC5-bromo-3H-2-benzofuran-1-one;4-bromo-2-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]benzamide;[5-bromo-2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl carbamimidothioate;dichloromethane;(3-methylphenyl)methanamine;oxolane;thiourea;hydrobromide
SMILESBr.C1CCOC1.COc1ccc(CNC(=O)c2ccc(Br)cc2CO)cc1.Cc1cccc(CN)c1.ClCCl.NC(N)=S.O=C1OCc2cc(Br)ccc21.[H]/N=C(\N)SCc1cc(Br)ccc1C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C17H18BrN3O2S.C16H16BrNO3.C8H5BrO2.C8H11N.C4H8O.CH2Cl2.CH4N2S.BrH/c1-23-14-5-2-11(3-6-14)9-21-16(22)15-7-4-13(18)8-12(15)10-24-17(19)20;1-21-14-5-2-11(3-6-14)9-18-16(20)15-7-4-13(17)8-12(15)10-19;9-6-1-2-7-5(3-6)4-11-8(7)10;1-7-3-2-4-8(5-7)6-9;1-2-4-5-3-1;2-1-3;2-1(3)4;/h2-8H,9-10H2,1H3,(H3,19,20)(H,21,22);2-8,19H,9-10H2,1H3,(H,18,20);1-3H,4H2;2-5H,6,9H2,1H3;1-4H2;1H2;(H4,2,3,4);1H
InChIKeyFIMWNKKTECDSHR-UHFFFAOYSA-N
MW1406.82 g/mol
LogP11.95
Rot. Bonds12

About 5-bromo-3H-2-benzofuran-1-one;4-bromo-2-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]benzamide;[5-bromo-2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl carbamimidothioate;dichloromethane;(3-methylphenyl)methanamine;oxolane;thiourea;hydrobromide

5-bromo-3H-2-benzofuran-1-one;4-bromo-2-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]benzamide;[5-bromo-2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl carbamimidothioate;dichloromethane;(3-methylphenyl)methanamine;oxolane;thiourea;hydrobromide (PubChem CID 167693100) has the molecular formula C55H65Br4Cl2N7O8S2 and a molecular weight of 1406.82 g/mol. Its IUPAC name is 5-bromo-3H-2-benzofuran-1-one;4-bromo-2-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]benzamide;[5-bromo-2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl carbamimidothioate;dichloromethane;(3-methylphenyl)methanamine;oxolane;thiourea;hydrobromide.

Molecular Properties

Compound Name5-bromo-3H-2-benzofuran-1-one;4-bromo-2-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]benzamide;[5-bromo-2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl carbamimidothioate;dichloromethane;(3-methylphenyl)methanamine;oxolane;thiourea;hydrobromide
PubChem CID167693100
Molecular FormulaC55H65Br4Cl2N7O8S2
Molecular Weight1406.82 g/mol
Exact Mass1401.04
IUPAC Name5-bromo-3H-2-benzofuran-1-one;4-bromo-2-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]benzamide;[5-bromo-2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl carbamimidothioate;dichloromethane;(3-methylphenyl)methanamine;oxolane;thiourea;hydrobromide
SMILESBr.C1CCOC1.COc1ccc(CNC(=O)c2ccc(Br)cc2CO)cc1.Cc1cccc(CN)c1.ClCCl.NC(N)=S.O=C1OCc2cc(Br)ccc21.[H]/N=C(\N)SCc1cc(Br)ccc1C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C17H18BrN3O2S.C16H16BrNO3.C8H5BrO2.C8H11N.C4H8O.CH2Cl2.CH4N2S.BrH/c1-23-14-5-2-11(3-6-14)9-21-16(22)15-7-4-13(18)8-12(15)10-24-17(19)20;1-21-14-5-2-11(3-6-14)9-18-16(20)15-7-4-13(17)8-12(15)10-19;9-6-1-2-7-5(3-6)4-11-8(7)10;1-7-3-2-4-8(5-7)6-9;1-2-4-5-3-1;2-1-3;2-1(3)4;/h2-8H,9-10H2,1H3,(H3,19,20)(H,21,22);2-8,19H,9-10H2,1H3,(H,18,20);1-3H,4H2;2-5H,6,9H2,1H3;1-4H2;1H2;(H4,2,3,4);1H
InChIKeyFIMWNKKTECDSHR-UHFFFAOYSA-N
XLogP11.95
TPSA260.35 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001406.82
LogP ≤ 511.95
H-Bond Donors ≤ 58
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-bromo-3H-2-benzofuran-1-one;4-bromo-2-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]benzamide;[5-bromo-2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl carbamimidothioate;dichloromethane;(3-methylphenyl)methanamine;oxolane;thiourea;hydrobromide with MolForge

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Related Compounds

CID 158635816
CID 158635816
4-bromo-N-[(4-methoxyphenyl)methyl]-2-(methylsulfanylmethyl)benzamide
CID 138574517
[5-bromo-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl carbamimidothioate
CID 138574578
N-[(4-methoxyphenyl)methyl]-2-[(3-methylbenzoyl)amino]benzamide
CID 26549729
7-methoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 50812704
3-bromo-2-chloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 103975255
[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;hydrobromide
CID 142560594
2,4-dibromo-N-[(3-methoxyphenyl)methyl]benzamide
CID 103882071
2-hydroxy-5-methoxy-N-[(3-methylphenyl)methyl]benzamide
CID 60728918
N-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 110701697
2-[4-[(4-methoxyphenyl)methylamino]phenyl]-N-[(3-methylphenyl)methyl]acetamide
CID 42852652
N-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255947

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3H-2-benzofuran-1-one;4-bromo-2-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]benzamide;[5-bromo-2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl carbamimidothioate;dichloromethane;(3-methylphenyl)methanamine;oxolane;thiourea;hydrobromide?
The IUPAC name of 5-bromo-3H-2-benzofuran-1-one;4-bromo-2-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]benzamide;[5-bromo-2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl carbamimidothioate;dichloromethane;(3-methylphenyl)methanamine;oxolane;thiourea;hydrobromide (CID 167693100) is 5-bromo-3H-2-benzofuran-1-one;4-bromo-2-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]benzamide;[5-bromo-2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl carbamimidothioate;dichloromethane;(3-methylphenyl)methanamine;oxolane;thiourea;hydrobromide.
What is the SMILES notation for 5-bromo-3H-2-benzofuran-1-one;4-bromo-2-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]benzamide;[5-bromo-2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl carbamimidothioate;dichloromethane;(3-methylphenyl)methanamine;oxolane;thiourea;hydrobromide?
The canonical SMILES for 5-bromo-3H-2-benzofuran-1-one;4-bromo-2-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]benzamide;[5-bromo-2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl carbamimidothioate;dichloromethane;(3-methylphenyl)methanamine;oxolane;thiourea;hydrobromide is Br.C1CCOC1.COc1ccc(CNC(=O)c2ccc(Br)cc2CO)cc1.Cc1cccc(CN)c1.ClCCl.NC(N)=S.O=C1OCc2cc(Br)ccc21.[H]/N=C(\N)SCc1cc(Br)ccc1C(=O)NCc1ccc(OC)cc1.
What is the InChIKey of 5-bromo-3H-2-benzofuran-1-one;4-bromo-2-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]benzamide;[5-bromo-2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl carbamimidothioate;dichloromethane;(3-methylphenyl)methanamine;oxolane;thiourea;hydrobromide?
The InChIKey is FIMWNKKTECDSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2S.C16H16BrNO3.C8H5BrO2.C8H11N.C4H8O.CH2Cl2.CH4N2S.BrH/c1-23-14-5-2-11(3-6-14)9-21-16(22)15-7-4-13(18)8-12(15)10-24-17(19)20;1-21-14-5-2-11(3-6-14)9-18-16(20)15-7-4-13(17)8-12(15)10-19;9-6-1-2-7-5(3-6)4-11-8(7)10;1-7-3-2-4-8(5-7)6-9;1-2-4-5-3-1;2-1-3;2-1(3)4;/h2-8H,9-10H2,1H3,(H3,19,20)(H,21,22);2-8,19H,9-10H2,1H3,(H,18,20);1-3H,4H2;2-5H,6,9H2,1H3;1-4H2;1H2;(H4,2,3,4);1H.
What are the key properties of 5-bromo-3H-2-benzofuran-1-one;4-bromo-2-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]benzamide;[5-bromo-2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl carbamimidothioate;dichloromethane;(3-methylphenyl)methanamine;oxolane;thiourea;hydrobromide?
5-bromo-3H-2-benzofuran-1-one;4-bromo-2-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]benzamide;[5-bromo-2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl carbamimidothioate;dichloromethane;(3-methylphenyl)methanamine;oxolane;thiourea;hydrobromide has a molecular weight of 1406.82 g/mol, XLogP of 11.95, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3H-2-benzofuran-1-one;4-bromo-2-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]benzamide;[5-bromo-2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl carbamimidothioate;dichloromethane;(3-methylphenyl)methanamine;oxolane;thiourea;hydrobromide is sourced from PubChem (CID 167693100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).