3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide

C18H19N5OS — CID 46683632

IUPAC3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
SMILESCc1ccc(-n2nnnc2SCCC(=O)Nc2ccccc2)cc1C
InChIInChI=1S/C18H19N5OS/c1-13-8-9-16(12-14(13)2)23-18(20-21-22-23)25-11-10-17(24)19-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H,19,24)
InChIKeyPMVVCJCOILBJNJ-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.40
Rot. Bonds6

About 3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide

3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide (PubChem CID 46683632) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide.

Molecular Properties

Compound Name3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
PubChem CID46683632
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
SMILESCc1ccc(-n2nnnc2SCCC(=O)Nc2ccccc2)cc1C
InChIInChI=1S/C18H19N5OS/c1-13-8-9-16(12-14(13)2)23-18(20-21-22-23)25-11-10-17(24)19-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H,19,24)
InChIKeyPMVVCJCOILBJNJ-UHFFFAOYSA-N
XLogP3.40
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 3503382
N-(5-chloro-2-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 23775373
N-(4-bromophenyl)-3-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 3249730
N-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]benzamide
CID 7661538
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 853335
3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methylphenyl)propanamide
CID 4584339
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 7534488
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
CID 7661482
N-(3-chlorophenyl)-3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 52546871
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 7534557
3-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 35723023
N-butan-2-yl-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 46677048

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide?
The IUPAC name of 3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide (CID 46683632) is 3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide.
What is the SMILES notation for 3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide?
The canonical SMILES for 3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide is Cc1ccc(-n2nnnc2SCCC(=O)Nc2ccccc2)cc1C.
What is the InChIKey of 3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide?
The InChIKey is PMVVCJCOILBJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-13-8-9-16(12-14(13)2)23-18(20-21-22-23)25-11-10-17(24)19-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H,19,24).
What are the key properties of 3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide?
3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide has a molecular weight of 353.45 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide is sourced from PubChem (CID 46683632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).