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

C18H16N6OS2 — CID 7647104

IUPAC[3-methyl-4-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl] thiocyanate
SMILESCc1cc(SC#N)ccc1NC(=O)CSc1nnnn1-c1ccccc1C
InChIInChI=1S/C18H16N6OS2/c1-12-5-3-4-6-16(12)24-18(21-22-23-24)26-10-17(25)20-15-8-7-14(27-11-19)9-13(15)2/h3-9H,10H2,1-2H3,(H,20,25)
InChIKeyXERFIVSNSCPEPT-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.58
Rot. Bonds6

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

[3-methyl-4-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl] thiocyanate (PubChem CID 7647104) has the molecular formula C18H16N6OS2 and a molecular weight of 396.50 g/mol. Its IUPAC name is [3-methyl-4-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[3-methyl-4-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl] thiocyanate
PubChem CID7647104
Molecular FormulaC18H16N6OS2
Molecular Weight396.50 g/mol
Exact Mass396.08
IUPAC Name[3-methyl-4-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl] thiocyanate
SMILESCc1cc(SC#N)ccc1NC(=O)CSc1nnnn1-c1ccccc1C
InChIInChI=1S/C18H16N6OS2/c1-12-5-3-4-6-16(12)24-18(21-22-23-24)26-10-17(25)20-15-8-7-14(27-11-19)9-13(15)2/h3-9H,10H2,1-2H3,(H,20,25)
InChIKeyXERFIVSNSCPEPT-UHFFFAOYSA-N
XLogP3.58
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.58
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-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate
CID 7762426
N-(4-fluoro-2-methylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5001516
N-(3-cyanophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647313
N-(5-chloro-2-methylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4542739
N-(3,5-dimethylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5137050
[3-methyl-4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenyl] thiocyanate
CID 7793156
N-(4-hydroxy-3-methylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5234701
N-(2,6-dibromo-4-methylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2388271
N-(4-chloro-2-methylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4803407
N-(2-ethylphenyl)-2-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]acetamide
CID 8686214
2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 16508778
[4-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate
CID 7999955

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl] thiocyanate?
The IUPAC name of [3-methyl-4-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl] thiocyanate (CID 7647104) is [3-methyl-4-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [3-methyl-4-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl] thiocyanate?
The canonical SMILES for [3-methyl-4-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl] thiocyanate is Cc1cc(SC#N)ccc1NC(=O)CSc1nnnn1-c1ccccc1C.
What is the InChIKey of [3-methyl-4-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl] thiocyanate?
The InChIKey is XERFIVSNSCPEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS2/c1-12-5-3-4-6-16(12)24-18(21-22-23-24)26-10-17(25)20-15-8-7-14(27-11-19)9-13(15)2/h3-9H,10H2,1-2H3,(H,20,25).
What are the key properties of [3-methyl-4-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl] thiocyanate?
[3-methyl-4-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl] thiocyanate has a molecular weight of 396.50 g/mol, XLogP of 3.58, 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-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 7647104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).