1-[(3-hydroxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea

C13H21F3N2O2S — CID 111618472

IUPAC1-[(3-hydroxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(NCC1(O)CCSC1)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O2S/c14-13(15,16)9-1-3-10(4-2-9)18-11(19)17-7-12(20)5-6-21-8-12/h9-10,20H,1-8H2,(H2,17,18,19)
InChIKeyQPZMPNCYEDFCCO-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.27
Rot. Bonds3

About 1-[(3-hydroxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea

1-[(3-hydroxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea (PubChem CID 111618472) has the molecular formula C13H21F3N2O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-[(3-hydroxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[(3-hydroxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea
PubChem CID111618472
Molecular FormulaC13H21F3N2O2S
Molecular Weight326.38 g/mol
Exact Mass326.13
IUPAC Name1-[(3-hydroxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(NCC1(O)CCSC1)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O2S/c14-13(15,16)9-1-3-10(4-2-9)18-11(19)17-7-12(20)5-6-21-8-12/h9-10,20H,1-8H2,(H2,17,18,19)
InChIKeyQPZMPNCYEDFCCO-UHFFFAOYSA-N
XLogP2.27
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-N-[4-(trifluoromethyl)cyclohexyl]thiolane-3-carboxamide
CID 109912751
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-(5,5,5-trifluoropentyl)urea
CID 112427372
1-[(3-Hydroxythiolan-3-yl)methyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 119161872
1-(3-Ethylcyclohexyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71925070
1-[(1S,3R)-3-ethylcyclohexyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
CID 97096743
1-[(1R,3R)-3-ethylcyclohexyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
CID 97096745
1-[(1R,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea
CID 100873883
1-[(1S,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea
CID 100873888
1-(2-Hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(2-methylcyclohexyl)urea
CID 111437889
1-(2-Hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(4-methylcyclohexyl)urea
CID 111437899

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea (CID 111618472) is 1-[(3-hydroxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[(3-hydroxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[(3-hydroxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea is O=C(NCC1(O)CCSC1)NC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-[(3-hydroxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is QPZMPNCYEDFCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2S/c14-13(15,16)9-1-3-10(4-2-9)18-11(19)17-7-12(20)5-6-21-8-12/h9-10,20H,1-8H2,(H2,17,18,19).
What are the key properties of 1-[(3-hydroxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
1-[(3-hydroxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 326.38 g/mol, XLogP of 2.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 111618472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).