S-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl] carbamothioate

C16H15N3OS2 — CID 142063324

IUPACS-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl] carbamothioate
SMILESCc1c(CSc2nc3ccccc3[nH]2)cccc1SC(N)=O
InChIInChI=1S/C16H15N3OS2/c1-10-11(5-4-8-14(10)22-15(17)20)9-21-16-18-12-6-2-3-7-13(12)19-16/h2-8H,9H2,1H3,(H2,17,20)(H,18,19)
InChIKeyOVILIFFAIMLQSZ-UHFFFAOYSA-N
MW329.45 g/mol
LogP4.33
Rot. Bonds4

About S-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl] carbamothioate

S-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl] carbamothioate (PubChem CID 142063324) has the molecular formula C16H15N3OS2 and a molecular weight of 329.45 g/mol. Its IUPAC name is S-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl] carbamothioate.

Molecular Properties

Compound NameS-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl] carbamothioate
PubChem CID142063324
Molecular FormulaC16H15N3OS2
Molecular Weight329.45 g/mol
Exact Mass329.07
IUPAC NameS-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl] carbamothioate
SMILESCc1c(CSc2nc3ccccc3[nH]2)cccc1SC(N)=O
InChIInChI=1S/C16H15N3OS2/c1-10-11(5-4-8-14(10)22-15(17)20)9-21-16-18-12-6-2-3-7-13(12)19-16/h2-8H,9H2,1H3,(H2,17,20)(H,18,19)
InChIKeyOVILIFFAIMLQSZ-UHFFFAOYSA-N
XLogP4.33
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihydrobenzimidazole-2-thione;methyl 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylacetate
CID 70244533
2-[[3-[2-(2-methoxyphenyl)ethylsulfanyl]-2-methylphenyl]methylsulfanyl]-1H-benzimidazole
CID 173285407
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
CID 2484010
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[3-(carbamoylamino)phenyl]benzamide
CID 55539810
4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 539647
N-(2-amino-2-ethylbutyl)-2-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide
CID 119641397
2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752044
2-[(2,3-difluorophenyl)methylsulfanyl]-1H-benzimidazole
CID 40739070
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-dipropylbenzamide
CID 60520349
4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylate
CID 7056112
N-[2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl]quinoline-8-sulfonamide
CID 11114047
2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole
CID 899259

Frequently Asked Questions

What is the IUPAC name of S-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl] carbamothioate?
The IUPAC name of S-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl] carbamothioate (CID 142063324) is S-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl] carbamothioate.
What is the SMILES notation for S-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl] carbamothioate?
The canonical SMILES for S-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl] carbamothioate is Cc1c(CSc2nc3ccccc3[nH]2)cccc1SC(N)=O.
What is the InChIKey of S-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl] carbamothioate?
The InChIKey is OVILIFFAIMLQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS2/c1-10-11(5-4-8-14(10)22-15(17)20)9-21-16-18-12-6-2-3-7-13(12)19-16/h2-8H,9H2,1H3,(H2,17,20)(H,18,19).
What are the key properties of S-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl] carbamothioate?
S-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl] carbamothioate has a molecular weight of 329.45 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl] carbamothioate is sourced from PubChem (CID 142063324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).