[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate

C17H14N6OS2 — CID 7762426

IUPAC[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate
SMILESCc1cc(SC#N)ccc1NC(=O)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C17H14N6OS2/c1-12-9-14(26-11-18)7-8-15(12)19-16(24)10-25-17-20-21-22-23(17)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,19,24)
InChIKeyHGPOQOPLOSYAOO-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.27
Rot. Bonds6

About [3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate

[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate (PubChem CID 7762426) has the molecular formula C17H14N6OS2 and a molecular weight of 382.47 g/mol. Its IUPAC name is [3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate
PubChem CID7762426
Molecular FormulaC17H14N6OS2
Molecular Weight382.47 g/mol
Exact Mass382.07
IUPAC Name[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate
SMILESCc1cc(SC#N)ccc1NC(=O)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C17H14N6OS2/c1-12-9-14(26-11-18)7-8-15(12)19-16(24)10-25-17-20-21-22-23(17)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,19,24)
InChIKeyHGPOQOPLOSYAOO-UHFFFAOYSA-N
XLogP3.27
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-4-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl] thiocyanate
CID 7647104
N-(4,6-dimethylpyrimidin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 888613
[3-methyl-4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenyl] thiocyanate
CID 7793156
[4-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate
CID 7999955
N-(2-fluoro-5-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2950071
2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 18874212
N-(2-chloro-4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2714902
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 4674077
N-(4-fluoro-2-methylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5001516
N-(2,3-dimethylphenyl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8805931
potassium 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
CID 44889777

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate?
The IUPAC name of [3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate (CID 7762426) is [3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate?
The canonical SMILES for [3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate is Cc1cc(SC#N)ccc1NC(=O)CSc1nnnn1-c1ccccc1.
What is the InChIKey of [3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate?
The InChIKey is HGPOQOPLOSYAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6OS2/c1-12-9-14(26-11-18)7-8-15(12)19-16(24)10-25-17-20-21-22-23(17)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,19,24).
What are the key properties of [3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate?
[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate has a molecular weight of 382.47 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 7762426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).