N-(cyanomethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide

C19H18N6OS — CID 31099090

IUPACN-(cyanomethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)N(CC#N)c2ccccc2)c(C)c1
InChIInChI=1S/C19H18N6OS/c1-14-8-9-17(15(2)12-14)25-19(21-22-23-25)27-13-18(26)24(11-10-20)16-6-4-3-5-7-16/h3-9,12H,11,13H2,1-2H3
InChIKeyOSJZZWXYAZBYFF-UHFFFAOYSA-N
MW378.46 g/mol
LogP2.93
Rot. Bonds6

About N-(cyanomethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide

N-(cyanomethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide (PubChem CID 31099090) has the molecular formula C19H18N6OS and a molecular weight of 378.46 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
PubChem CID31099090
Molecular FormulaC19H18N6OS
Molecular Weight378.46 g/mol
Exact Mass378.13
IUPAC NameN-(cyanomethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)N(CC#N)c2ccccc2)c(C)c1
InChIInChI=1S/C19H18N6OS/c1-14-8-9-17(15(2)12-14)25-19(21-22-23-25)27-13-18(26)24(11-10-20)16-6-4-3-5-7-16/h3-9,12H,11,13H2,1-2H3
InChIKeyOSJZZWXYAZBYFF-UHFFFAOYSA-N
XLogP2.93
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 16509647
N-(2-cyanoethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 2608994
N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 7674233
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2084745
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2615643
(2R)-N-(2-cyanoethyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 7877968
N-[(2-bromophenyl)methyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 16509704
N'-[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide
CID 2485464
N-(cyanomethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 7815925
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N,N-diphenylacetamide
CID 3905236
4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutanenitrile
CID 84602417
N-(cyanomethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 40664275

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of N-(cyanomethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide (CID 31099090) is N-(cyanomethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for N-(cyanomethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide is Cc1ccc(-n2nnnc2SCC(=O)N(CC#N)c2ccccc2)c(C)c1.
What is the InChIKey of N-(cyanomethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide?
The InChIKey is OSJZZWXYAZBYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS/c1-14-8-9-17(15(2)12-14)25-19(21-22-23-25)27-13-18(26)24(11-10-20)16-6-4-3-5-7-16/h3-9,12H,11,13H2,1-2H3.
What are the key properties of N-(cyanomethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide?
N-(cyanomethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide has a molecular weight of 378.46 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 31099090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).