7-methyl-N-[(2S)-2-phenylpropyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbothioamide

C35H35N7S — CID 127034739

IUPAC7-methyl-N-[(2S)-2-phenylpropyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbothioamide
SMILESCCCc1nc2c(C)cc(C(=S)NC[C@@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C35H35N7S/c1-4-10-32-37-33-23(2)19-28(35(43)36-21-24(3)26-11-6-5-7-12-26)20-31(33)42(32)22-25-15-17-27(18-16-25)29-13-8-9-14-30(29)34-38-40-41-39-34/h5-9,11-20,24H,4,10,21-22H2,1-3H3,(H,36,43)(H,38,39,40,41)/t24-/m1/s1
InChIKeyYOKNOJUOHOOMSK-XMMPIXPASA-N
MW585.78 g/mol
LogP7.26
Rot. Bonds10

About 7-methyl-N-[(2S)-2-phenylpropyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbothioamide

7-methyl-N-[(2S)-2-phenylpropyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbothioamide (PubChem CID 127034739) has the molecular formula C35H35N7S and a molecular weight of 585.78 g/mol. Its IUPAC name is 7-methyl-N-[(2S)-2-phenylpropyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbothioamide.

Molecular Properties

Compound Name7-methyl-N-[(2S)-2-phenylpropyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbothioamide
PubChem CID127034739
Molecular FormulaC35H35N7S
Molecular Weight585.78 g/mol
Exact Mass585.27
IUPAC Name7-methyl-N-[(2S)-2-phenylpropyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbothioamide
SMILESCCCc1nc2c(C)cc(C(=S)NC[C@@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C35H35N7S/c1-4-10-32-37-33-23(2)19-28(35(43)36-21-24(3)26-11-6-5-7-12-26)20-31(33)42(32)22-25-15-17-27(18-16-25)29-13-8-9-14-30(29)34-38-40-41-39-34/h5-9,11-20,24H,4,10,21-22H2,1-3H3,(H,36,43)(H,38,39,40,41)/t24-/m1/s1
InChIKeyYOKNOJUOHOOMSK-XMMPIXPASA-N
XLogP7.26
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.78
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 68722341
7-methyl-N-[(2R)-2-phenylpropyl]-2-propylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 127035265
4-methyl-2-propyl-6-pyridin-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
CID 10480536
methyl 2,2-dicyano-N-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]ethanimidothioate
CID 54504396
phenoxy N-cyano-N'-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamimidate
CID 131719416
7-methyl-N-phenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 127028930
7-(4-methylphenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 154422744
6-ethyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole
CID 57133212
2-[4-[[4-methyl-6-[(2-methyl-3-oxo-3-phenylpropyl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 57018987
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443
2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 22418019
2-butyl-6-(1-cyclopropylbenzimidazol-2-yl)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
CID 54237779

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-[(2S)-2-phenylpropyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbothioamide?
The IUPAC name of 7-methyl-N-[(2S)-2-phenylpropyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbothioamide (CID 127034739) is 7-methyl-N-[(2S)-2-phenylpropyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbothioamide.
What is the SMILES notation for 7-methyl-N-[(2S)-2-phenylpropyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbothioamide?
The canonical SMILES for 7-methyl-N-[(2S)-2-phenylpropyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbothioamide is CCCc1nc2c(C)cc(C(=S)NC[C@@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 7-methyl-N-[(2S)-2-phenylpropyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbothioamide?
The InChIKey is YOKNOJUOHOOMSK-XMMPIXPASA-N. The full InChI is InChI=1S/C35H35N7S/c1-4-10-32-37-33-23(2)19-28(35(43)36-21-24(3)26-11-6-5-7-12-26)20-31(33)42(32)22-25-15-17-27(18-16-25)29-13-8-9-14-30(29)34-38-40-41-39-34/h5-9,11-20,24H,4,10,21-22H2,1-3H3,(H,36,43)(H,38,39,40,41)/t24-/m1/s1.
What are the key properties of 7-methyl-N-[(2S)-2-phenylpropyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbothioamide?
7-methyl-N-[(2S)-2-phenylpropyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbothioamide has a molecular weight of 585.78 g/mol, XLogP of 7.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-[(2S)-2-phenylpropyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbothioamide is sourced from PubChem (CID 127034739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).