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

C14H26N2O2S — CID 100873883

IUPAC1-[(1R,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-BZPMIXESSA-N
MW286.44 g/mol
LogP2.12
Rot. Bonds4

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

1-[(1R,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea (PubChem CID 100873883) has the molecular formula C14H26N2O2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 1-[(1R,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(1R,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea
PubChem CID100873883
Molecular FormulaC14H26N2O2S
Molecular Weight286.44 g/mol
Exact Mass286.17
IUPAC Name1-[(1R,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-BZPMIXESSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea?
The IUPAC name of 1-[(1R,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea (CID 100873883) is 1-[(1R,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[(1R,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea?
The canonical SMILES for 1-[(1R,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-[(1R,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea?
The InChIKey is HRQPYUTZZZVULM-BZPMIXESSA-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-[(1R,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea?
1-[(1R,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-[(1R,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea is sourced from PubChem (CID 100873883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).