1-cyclohexyl-1-(2-ethylsulfanylethyl)-3-[3-(1,2,4-triazol-4-yl)phenyl]urea

C19H27N5OS — CID 74246190

IUPAC1-cyclohexyl-1-(2-ethylsulfanylethyl)-3-[3-(1,2,4-triazol-4-yl)phenyl]urea
SMILESCCSCCN(C(=O)Nc1cccc(-n2cnnc2)c1)C1CCCCC1
InChIInChI=1S/C19H27N5OS/c1-2-26-12-11-24(17-8-4-3-5-9-17)19(25)22-16-7-6-10-18(13-16)23-14-20-21-15-23/h6-7,10,13-15,17H,2-5,8-9,11-12H2,1H3,(H,22,25)
InChIKeyASTGBMGDHGYAJX-UHFFFAOYSA-N
MW373.53 g/mol
LogP4.19
Rot. Bonds7

About 1-cyclohexyl-1-(2-ethylsulfanylethyl)-3-[3-(1,2,4-triazol-4-yl)phenyl]urea

1-cyclohexyl-1-(2-ethylsulfanylethyl)-3-[3-(1,2,4-triazol-4-yl)phenyl]urea (PubChem CID 74246190) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is 1-cyclohexyl-1-(2-ethylsulfanylethyl)-3-[3-(1,2,4-triazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-1-(2-ethylsulfanylethyl)-3-[3-(1,2,4-triazol-4-yl)phenyl]urea
PubChem CID74246190
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name1-cyclohexyl-1-(2-ethylsulfanylethyl)-3-[3-(1,2,4-triazol-4-yl)phenyl]urea
SMILESCCSCCN(C(=O)Nc1cccc(-n2cnnc2)c1)C1CCCCC1
InChIInChI=1S/C19H27N5OS/c1-2-26-12-11-24(17-8-4-3-5-9-17)19(25)22-16-7-6-10-18(13-16)23-14-20-21-15-23/h6-7,10,13-15,17H,2-5,8-9,11-12H2,1H3,(H,22,25)
InChIKeyASTGBMGDHGYAJX-UHFFFAOYSA-N
XLogP4.19
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethylsulfanylpropyl)-3-(1,2,4-triazol-4-yl)aniline
CID 113373299
1-cyclopentyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)urea
CID 54999134
1-[1-(2-methylsulfanylethyl)piperidin-4-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea
CID 118772205
(2S)-2-amino-4-methylsulfanyl-N-[3-(1,2,4-triazol-4-yl)phenyl]butanamide
CID 61178728
3-(3-acetylphenyl)-1-cyclobutyl-1-(2-hydroxyethyl)urea
CID 102675463
1-cyclohexyl-3-[4-methyl-3-(tetrazol-1-yl)phenyl]-1-propylurea
CID 75397346
2-bromo-N-[3-(1,2,4-triazol-4-yl)phenyl]propanamide
CID 107903702
3-[3-(1-aminoethyl)phenyl]-1-cyclobutyl-1-(3-hydroxypropyl)urea
CID 102869480
N-(2-methylpropyl)-N'-[3-(1,2,4-triazol-4-yl)phenyl]oxamide
CID 51054016
3-[3-[[cyclopropyl(propyl)carbamoyl]amino]phenyl]propanoic acid
CID 115340620
1-cyclopropyl-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)urea
CID 111110138
2,2,3,3-tetrafluoro-N-[3-(1,2,4-triazol-4-yl)phenyl]propanamide
CID 103732714

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-(2-ethylsulfanylethyl)-3-[3-(1,2,4-triazol-4-yl)phenyl]urea?
The IUPAC name of 1-cyclohexyl-1-(2-ethylsulfanylethyl)-3-[3-(1,2,4-triazol-4-yl)phenyl]urea (CID 74246190) is 1-cyclohexyl-1-(2-ethylsulfanylethyl)-3-[3-(1,2,4-triazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-cyclohexyl-1-(2-ethylsulfanylethyl)-3-[3-(1,2,4-triazol-4-yl)phenyl]urea?
The canonical SMILES for 1-cyclohexyl-1-(2-ethylsulfanylethyl)-3-[3-(1,2,4-triazol-4-yl)phenyl]urea is CCSCCN(C(=O)Nc1cccc(-n2cnnc2)c1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-1-(2-ethylsulfanylethyl)-3-[3-(1,2,4-triazol-4-yl)phenyl]urea?
The InChIKey is ASTGBMGDHGYAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-2-26-12-11-24(17-8-4-3-5-9-17)19(25)22-16-7-6-10-18(13-16)23-14-20-21-15-23/h6-7,10,13-15,17H,2-5,8-9,11-12H2,1H3,(H,22,25).
What are the key properties of 1-cyclohexyl-1-(2-ethylsulfanylethyl)-3-[3-(1,2,4-triazol-4-yl)phenyl]urea?
1-cyclohexyl-1-(2-ethylsulfanylethyl)-3-[3-(1,2,4-triazol-4-yl)phenyl]urea has a molecular weight of 373.53 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-(2-ethylsulfanylethyl)-3-[3-(1,2,4-triazol-4-yl)phenyl]urea is sourced from PubChem (CID 74246190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).