methyl N-[6-(3-thiocyanatophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate

C16H12N4O2S2 — CID 88846458

IUPACmethyl N-[6-(3-thiocyanatophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Sc3cccc(SC#N)c3)cc2[nH]1
InChIInChI=1S/C16H12N4O2S2/c1-22-16(21)20-15-18-13-6-5-12(8-14(13)19-15)24-11-4-2-3-10(7-11)23-9-17/h2-8H,1H3,(H2,18,19,20,21)
InChIKeyFONDECPTEHYLOD-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.47
Rot. Bonds4

About methyl N-[6-(3-thiocyanatophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate

methyl N-[6-(3-thiocyanatophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate (PubChem CID 88846458) has the molecular formula C16H12N4O2S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is methyl N-[6-(3-thiocyanatophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-(3-thiocyanatophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
PubChem CID88846458
Molecular FormulaC16H12N4O2S2
Molecular Weight356.43 g/mol
Exact Mass356.04
IUPAC Namemethyl N-[6-(3-thiocyanatophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Sc3cccc(SC#N)c3)cc2[nH]1
InChIInChI=1S/C16H12N4O2S2/c1-22-16(21)20-15-18-13-6-5-12(8-14(13)19-15)24-11-4-2-3-10(7-11)23-9-17/h2-8H,1H3,(H2,18,19,20,21)
InChIKeyFONDECPTEHYLOD-UHFFFAOYSA-N
XLogP4.47
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
CID 23190345
methyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 11221181
methyl N-[6-(4-acetamidophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 13484916
methyl N-[6-(2-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 70629928
methyl N-[6-[4-(pyridine-3-carbonylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 11750480
methyl N-[6-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 169210882
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
methyl N-[6-[4-(4-ethylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 163265329
methyl N-[6-(3-methylphenyl)sulfanyl-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
CID 22570399
methyl N-[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrochloride
CID 69412947
2-methoxy-2-oxoacetic acid;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate
CID 138679261
[6-[4-(phenylcarbamoylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 22022416

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-(3-thiocyanatophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-(3-thiocyanatophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate (CID 88846458) is methyl N-[6-(3-thiocyanatophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-(3-thiocyanatophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-(3-thiocyanatophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(Sc3cccc(SC#N)c3)cc2[nH]1.
What is the InChIKey of methyl N-[6-(3-thiocyanatophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate?
The InChIKey is FONDECPTEHYLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S2/c1-22-16(21)20-15-18-13-6-5-12(8-14(13)19-15)24-11-4-2-3-10(7-11)23-9-17/h2-8H,1H3,(H2,18,19,20,21).
What are the key properties of methyl N-[6-(3-thiocyanatophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-(3-thiocyanatophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 356.43 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-(3-thiocyanatophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 88846458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).