[4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate

C17H14N4O2S2 — CID 23856518

IUPAC[4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate
SMILESCOc1ccc2nc(SCC(=O)Nc3ccc(SC#N)cc3)[nH]c2c1
InChIInChI=1S/C17H14N4O2S2/c1-23-12-4-7-14-15(8-12)21-17(20-14)24-9-16(22)19-11-2-5-13(6-3-11)25-10-18/h2-8H,9H2,1H3,(H,19,22)(H,20,21)
InChIKeyDZSAVGPKTVBXDK-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.88
Rot. Bonds6

About [4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate

[4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate (PubChem CID 23856518) has the molecular formula C17H14N4O2S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is [4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate
PubChem CID23856518
Molecular FormulaC17H14N4O2S2
Molecular Weight370.46 g/mol
Exact Mass370.06
IUPAC Name[4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate
SMILESCOc1ccc2nc(SCC(=O)Nc3ccc(SC#N)cc3)[nH]c2c1
InChIInChI=1S/C17H14N4O2S2/c1-23-12-4-7-14-15(8-12)21-17(20-14)24-9-16(22)19-11-2-5-13(6-3-11)25-10-18/h2-8H,9H2,1H3,(H,19,22)(H,20,21)
InChIKeyDZSAVGPKTVBXDK-UHFFFAOYSA-N
XLogP3.88
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate with MolForge

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

Launch Full Analysis

Related Compounds

2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
dimethyl 5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 18078072
N-(3-bromo-4-methylphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 7225656
2-chloro-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 2166318
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1304709
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 17138634
N-(2,6-difluorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2081440
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1348333
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1399536
N-(1,3-benzothiazol-2-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1414676
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7225581
N-[4-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]phenyl]benzamide
CID 40672353

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate (CID 23856518) is [4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate is COc1ccc2nc(SCC(=O)Nc3ccc(SC#N)cc3)[nH]c2c1.
What is the InChIKey of [4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate?
The InChIKey is DZSAVGPKTVBXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S2/c1-23-12-4-7-14-15(8-12)21-17(20-14)24-9-16(22)19-11-2-5-13(6-3-11)25-10-18/h2-8H,9H2,1H3,(H,19,22)(H,20,21).
What are the key properties of [4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate?
[4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate has a molecular weight of 370.46 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 23856518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).