N-cyclohexyl-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C16H22N4OS2 — CID 29263320

IUPACN-cyclohexyl-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCN(C(=O)CCn1c(-c2cccs2)n[nH]c1=S)C1CCCCC1
InChIInChI=1S/C16H22N4OS2/c1-19(12-6-3-2-4-7-12)14(21)9-10-20-15(17-18-16(20)22)13-8-5-11-23-13/h5,8,11-12H,2-4,6-7,9-10H2,1H3,(H,18,22)
InChIKeyYDSQGOHBTCUOGQ-UHFFFAOYSA-N
MW350.51 g/mol
LogP3.85
Rot. Bonds5

About N-cyclohexyl-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

N-cyclohexyl-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 29263320) has the molecular formula C16H22N4OS2 and a molecular weight of 350.51 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID29263320
Molecular FormulaC16H22N4OS2
Molecular Weight350.51 g/mol
Exact Mass350.12
IUPAC NameN-cyclohexyl-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCN(C(=O)CCn1c(-c2cccs2)n[nH]c1=S)C1CCCCC1
InChIInChI=1S/C16H22N4OS2/c1-19(12-6-3-2-4-7-12)14(21)9-10-20-15(17-18-16(20)22)13-8-5-11-23-13/h5,8,11-12H,2-4,6-7,9-10H2,1H3,(H,18,22)
InChIKeyYDSQGOHBTCUOGQ-UHFFFAOYSA-N
XLogP3.85
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 27670704
N-[2-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]ethyl]cyclohexanecarboxamide
CID 55855049
N-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 99813783
N-methyl-N-[(2-methylphenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 18114066
3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiolan-2-ylmethyl)propanamide
CID 119033103
N-[(1S,2R)-2-methoxycyclopentyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 99716987
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 18118208
N-(3-cyclohexyloxypropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 18121181
4-(3-cyclopentylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 106005770
3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(3-tricyclo[3.2.1.02,4]octanyl)propanamide
CID 102559733
N-(4-ethylphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 16573371
N-[(1R,2S)-2-methylcyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 34271897

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-cyclohexyl-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 29263320) is N-cyclohexyl-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-cyclohexyl-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-cyclohexyl-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is CN(C(=O)CCn1c(-c2cccs2)n[nH]c1=S)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is YDSQGOHBTCUOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS2/c1-19(12-6-3-2-4-7-12)14(21)9-10-20-15(17-18-16(20)22)13-8-5-11-23-13/h5,8,11-12H,2-4,6-7,9-10H2,1H3,(H,18,22).
What are the key properties of N-cyclohexyl-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
N-cyclohexyl-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 350.51 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 29263320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).