1-[(1S,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea

C14H26N2O2S — CID 100873888

IUPAC1-[(1S,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea
SMILESCC[C@@H]1CCC[C@H](NC(=O)NC[C@@]2(O)CCSC2)C1
InChIInChI=1S/C14H26N2O2S/c1-2-11-4-3-5-12(8-11)16-13(17)15-9-14(18)6-7-19-10-14/h11-12,18H,2-10H2,1H3,(H2,15,16,17)/t11-,12+,14+/m1/s1
InChIKeyHRQPYUTZZZVULM-DYEKYZERSA-N
MW286.44 g/mol
LogP2.12
Rot. Bonds4

About 1-[(1S,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea

1-[(1S,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea (PubChem CID 100873888) has the molecular formula C14H26N2O2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 1-[(1S,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(1S,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea
PubChem CID100873888
Molecular FormulaC14H26N2O2S
Molecular Weight286.44 g/mol
Exact Mass286.17
IUPAC Name1-[(1S,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea
SMILESCC[C@@H]1CCC[C@H](NC(=O)NC[C@@]2(O)CCSC2)C1
InChIInChI=1S/C14H26N2O2S/c1-2-11-4-3-5-12(8-11)16-13(17)15-9-14(18)6-7-19-10-14/h11-12,18H,2-10H2,1H3,(H2,15,16,17)/t11-,12+,14+/m1/s1
InChIKeyHRQPYUTZZZVULM-DYEKYZERSA-N
XLogP2.12
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea with MolForge

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Related Compounds

1-Cyclohexyl-3-(2-hydroxy-2-methyl-4-(methylthio)butyl)urea
CID 71787405
1-(2-Hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 111438092
1-[(3-Hydroxythiolan-3-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 111618468
1-[(3-Hydroxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 111618472
N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 71867792
1-(3-Ethylcyclohexyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71925070
1-(2,6-Dimethylcyclohexyl)-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]urea
CID 75512750
(3aR,7aS)-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 95968432
(3aS,7aS)-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 95968433
(3aR,7aR)-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 95968434
(3aS,7aR)-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 95968435
1-cyclohexyl-3-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
CID 95984540

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea?
The IUPAC name of 1-[(1S,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea (CID 100873888) is 1-[(1S,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[(1S,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea?
The canonical SMILES for 1-[(1S,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea is CC[C@@H]1CCC[C@H](NC(=O)NC[C@@]2(O)CCSC2)C1.
What is the InChIKey of 1-[(1S,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea?
The InChIKey is HRQPYUTZZZVULM-DYEKYZERSA-N. The full InChI is InChI=1S/C14H26N2O2S/c1-2-11-4-3-5-12(8-11)16-13(17)15-9-14(18)6-7-19-10-14/h11-12,18H,2-10H2,1H3,(H2,15,16,17)/t11-,12+,14+/m1/s1.
What are the key properties of 1-[(1S,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea?
1-[(1S,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea has a molecular weight of 286.44 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea is sourced from PubChem (CID 100873888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).