1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(1,3-thiazol-2-yl)urea

C15H22N6OS2 — CID 55536177

IUPAC1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(1,3-thiazol-2-yl)urea
SMILESCSc1nnc(CCCNC(=O)Nc2nccs2)n1C1CCCC1
InChIInChI=1S/C15H22N6OS2/c1-23-15-20-19-12(21(15)11-5-2-3-6-11)7-4-8-16-13(22)18-14-17-9-10-24-14/h9-11H,2-8H2,1H3,(H2,16,17,18,22)
InChIKeyXSXOOVRMNCSFPF-UHFFFAOYSA-N
MW366.52 g/mol
LogP3.33
Rot. Bonds7

About 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(1,3-thiazol-2-yl)urea

1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 55536177) has the molecular formula C15H22N6OS2 and a molecular weight of 366.52 g/mol. Its IUPAC name is 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(1,3-thiazol-2-yl)urea
PubChem CID55536177
Molecular FormulaC15H22N6OS2
Molecular Weight366.52 g/mol
Exact Mass366.13
IUPAC Name1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(1,3-thiazol-2-yl)urea
SMILESCSc1nnc(CCCNC(=O)Nc2nccs2)n1C1CCCC1
InChIInChI=1S/C15H22N6OS2/c1-23-15-20-19-12(21(15)11-5-2-3-6-11)7-4-8-16-13(22)18-14-17-9-10-24-14/h9-11H,2-8H2,1H3,(H2,16,17,18,22)
InChIKeyXSXOOVRMNCSFPF-UHFFFAOYSA-N
XLogP3.33
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoylamino]propanoic acid
CID 122000614
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(4-fluorophenyl)urea
CID 51250456
1-(2-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea
CID 51290563
1-(3-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea
CID 51250454
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(pyridin-3-ylmethyl)urea
CID 51264550
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-thiophen-2-ylpropanamide
CID 78813119
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]benzamide
CID 51213819
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-thiophen-3-ylpropanamide
CID 55396180
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(4-fluorophenyl)acetamide
CID 51213824
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-methoxybenzamide
CID 9050478
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-ethyl-5-methylthiophene-2-carboxamide
CID 55396095
(2S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 55942682

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(1,3-thiazol-2-yl)urea (CID 55536177) is 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(1,3-thiazol-2-yl)urea is CSc1nnc(CCCNC(=O)Nc2nccs2)n1C1CCCC1.
What is the InChIKey of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is XSXOOVRMNCSFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6OS2/c1-23-15-20-19-12(21(15)11-5-2-3-6-11)7-4-8-16-13(22)18-14-17-9-10-24-14/h9-11H,2-8H2,1H3,(H2,16,17,18,22).
What are the key properties of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(1,3-thiazol-2-yl)urea?
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 366.52 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 55536177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).