lithium;N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide;benzene-1,2-diamine;4-[(1,3-benzothiazol-2-ylamino)methyl]benzoic acid;1,3-dihydrobenzimidazole-2-thione;methane;methyl 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate;methyl 4-(bromomethyl)benzoate;hydroxide

C75H72BrLiN12O8S4 — CID 158157132

IUPAClithium;N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide;benzene-1,2-diamine;4-[(1,3-benzothiazol-2-ylamino)methyl]benzoic acid;1,3-dihydrobenzimidazole-2-thione;methane;methyl 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate;methyl 4-(bromomethyl)benzoate;hydroxide
SMILESC.COC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1.Nc1ccccc1N.Nc1ccccc1NC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1.O=C(O)c1ccc(CNc2nc3ccccc3s2)cc1.S=c1[nH]c2ccccc2[nH]1.[Li+].[OH-]
InChIInChI=1S/C21H18N4OS.C16H14N2O2S.C15H12N2O2S.C9H9BrO2.C7H6N2S.C6H8N2.CH4.Li.H2O/c22-16-5-1-2-6-17(16)23-20(26)15-11-9-14(10-12-15)13-27-21-24-18-7-3-4-8-19(18)25-21;1-20-15(19)12-8-6-11(7-9-12)10-21-16-17-13-4-2-3-5-14(13)18-16;18-14(19)11-7-5-10(6-8-11)9-16-15-17-12-3-1-2-4-13(12)20-15;1-12-9(11)8-4-2-7(6-10)3-5-8;10-7-8-5-3-1-2-4-6(5)9-7;7-5-3-1-2-4-6(5)8;;;/h1-12H,13,22H2,(H,23,26)(H,24,25);2-9H,10H2,1H3,(H,17,18);1-8H,9H2,(H,16,17)(H,18,19);2-5H,6H2,1H3;1-4H,(H2,8,9,10);1-4H,7-8H2;1H4;;1H2/q;;;;;;;+1;/p-1
InChIKeyFVVDMJOWOMUCKC-UHFFFAOYSA-M
MW1484.59 g/mol
LogP14.85
Rot. Bonds15

About lithium;N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide;benzene-1,2-diamine;4-[(1,3-benzothiazol-2-ylamino)methyl]benzoic acid;1,3-dihydrobenzimidazole-2-thione;methane;methyl 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate;methyl 4-(bromomethyl)benzoate;hydroxide

lithium;N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide;benzene-1,2-diamine;4-[(1,3-benzothiazol-2-ylamino)methyl]benzoic acid;1,3-dihydrobenzimidazole-2-thione;methane;methyl 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate;methyl 4-(bromomethyl)benzoate;hydroxide (PubChem CID 158157132) has the molecular formula C75H72BrLiN12O8S4 and a molecular weight of 1484.59 g/mol. Its IUPAC name is lithium;N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide;benzene-1,2-diamine;4-[(1,3-benzothiazol-2-ylamino)methyl]benzoic acid;1,3-dihydrobenzimidazole-2-thione;methane;methyl 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate;methyl 4-(bromomethyl)benzoate;hydroxide.

Molecular Properties

Compound Namelithium;N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide;benzene-1,2-diamine;4-[(1,3-benzothiazol-2-ylamino)methyl]benzoic acid;1,3-dihydrobenzimidazole-2-thione;methane;methyl 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate;methyl 4-(bromomethyl)benzoate;hydroxide
PubChem CID158157132
Molecular FormulaC75H72BrLiN12O8S4
Molecular Weight1484.59 g/mol
Exact Mass1482.38
IUPAC Namelithium;N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide;benzene-1,2-diamine;4-[(1,3-benzothiazol-2-ylamino)methyl]benzoic acid;1,3-dihydrobenzimidazole-2-thione;methane;methyl 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate;methyl 4-(bromomethyl)benzoate;hydroxide
SMILESC.COC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1.Nc1ccccc1N.Nc1ccccc1NC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1.O=C(O)c1ccc(CNc2nc3ccccc3s2)cc1.S=c1[nH]c2ccccc2[nH]1.[Li+].[OH-]
InChIInChI=1S/C21H18N4OS.C16H14N2O2S.C15H12N2O2S.C9H9BrO2.C7H6N2S.C6H8N2.CH4.Li.H2O/c22-16-5-1-2-6-17(16)23-20(26)15-11-9-14(10-12-15)13-27-21-24-18-7-3-4-8-19(18)25-21;1-20-15(19)12-8-6-11(7-9-12)10-21-16-17-13-4-2-3-5-14(13)18-16;18-14(19)11-7-5-10(6-8-11)9-16-15-17-12-3-1-2-4-13(12)20-15;1-12-9(11)8-4-2-7(6-10)3-5-8;10-7-8-5-3-1-2-4-6(5)9-7;7-5-3-1-2-4-6(5)8;;;/h1-12H,13,22H2,(H,23,26)(H,24,25);2-9H,10H2,1H3,(H,17,18);1-8H,9H2,(H,16,17)(H,18,19);2-5H,6H2,1H3;1-4H,(H2,8,9,10);1-4H,7-8H2;1H4;;1H2/q;;;;;;;+1;/p-1
InChIKeyFVVDMJOWOMUCKC-UHFFFAOYSA-M
XLogP14.85
TPSA340.92 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001484.59
LogP ≤ 514.85
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze lithium;N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide;benzene-1,2-diamine;4-[(1,3-benzothiazol-2-ylamino)methyl]benzoic acid;1,3-dihydrobenzimidazole-2-thione;methane;methyl 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate;methyl 4-(bromomethyl)benzoate;hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium;N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide;benzene-1,2-diamine;4-[(1,3-benzothiazol-2-ylamino)methyl]benzoic acid;1,3-dihydrobenzimidazole-2-thione;methane;methyl 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate;methyl 4-(bromomethyl)benzoate;hydroxide?
The IUPAC name of lithium;N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide;benzene-1,2-diamine;4-[(1,3-benzothiazol-2-ylamino)methyl]benzoic acid;1,3-dihydrobenzimidazole-2-thione;methane;methyl 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate;methyl 4-(bromomethyl)benzoate;hydroxide (CID 158157132) is lithium;N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide;benzene-1,2-diamine;4-[(1,3-benzothiazol-2-ylamino)methyl]benzoic acid;1,3-dihydrobenzimidazole-2-thione;methane;methyl 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate;methyl 4-(bromomethyl)benzoate;hydroxide.
What is the SMILES notation for lithium;N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide;benzene-1,2-diamine;4-[(1,3-benzothiazol-2-ylamino)methyl]benzoic acid;1,3-dihydrobenzimidazole-2-thione;methane;methyl 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate;methyl 4-(bromomethyl)benzoate;hydroxide?
The canonical SMILES for lithium;N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide;benzene-1,2-diamine;4-[(1,3-benzothiazol-2-ylamino)methyl]benzoic acid;1,3-dihydrobenzimidazole-2-thione;methane;methyl 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate;methyl 4-(bromomethyl)benzoate;hydroxide is C.COC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1.Nc1ccccc1N.Nc1ccccc1NC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1.O=C(O)c1ccc(CNc2nc3ccccc3s2)cc1.S=c1[nH]c2ccccc2[nH]1.[Li+].[OH-].
What is the InChIKey of lithium;N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide;benzene-1,2-diamine;4-[(1,3-benzothiazol-2-ylamino)methyl]benzoic acid;1,3-dihydrobenzimidazole-2-thione;methane;methyl 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate;methyl 4-(bromomethyl)benzoate;hydroxide?
The InChIKey is FVVDMJOWOMUCKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18N4OS.C16H14N2O2S.C15H12N2O2S.C9H9BrO2.C7H6N2S.C6H8N2.CH4.Li.H2O/c22-16-5-1-2-6-17(16)23-20(26)15-11-9-14(10-12-15)13-27-21-24-18-7-3-4-8-19(18)25-21;1-20-15(19)12-8-6-11(7-9-12)10-21-16-17-13-4-2-3-5-14(13)18-16;18-14(19)11-7-5-10(6-8-11)9-16-15-17-12-3-1-2-4-13(12)20-15;1-12-9(11)8-4-2-7(6-10)3-5-8;10-7-8-5-3-1-2-4-6(5)9-7;7-5-3-1-2-4-6(5)8;;;/h1-12H,13,22H2,(H,23,26)(H,24,25);2-9H,10H2,1H3,(H,17,18);1-8H,9H2,(H,16,17)(H,18,19);2-5H,6H2,1H3;1-4H,(H2,8,9,10);1-4H,7-8H2;1H4;;1H2/q;;;;;;;+1;/p-1.
What are the key properties of lithium;N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide;benzene-1,2-diamine;4-[(1,3-benzothiazol-2-ylamino)methyl]benzoic acid;1,3-dihydrobenzimidazole-2-thione;methane;methyl 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate;methyl 4-(bromomethyl)benzoate;hydroxide?
lithium;N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide;benzene-1,2-diamine;4-[(1,3-benzothiazol-2-ylamino)methyl]benzoic acid;1,3-dihydrobenzimidazole-2-thione;methane;methyl 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate;methyl 4-(bromomethyl)benzoate;hydroxide has a molecular weight of 1484.59 g/mol, XLogP of 14.85, 15 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;N-(2-aminophenyl)-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide;benzene-1,2-diamine;4-[(1,3-benzothiazol-2-ylamino)methyl]benzoic acid;1,3-dihydrobenzimidazole-2-thione;methane;methyl 4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate;methyl 4-(bromomethyl)benzoate;hydroxide is sourced from PubChem (CID 158157132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).