1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C13H14ClF3N2OS — CID 51389949

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESFC(F)(F)c1cc(Cl)ccc1NC(=S)NC[C@H]1CCCO1
InChIInChI=1S/C13H14ClF3N2OS/c14-8-3-4-11(10(6-8)13(15,16)17)19-12(21)18-7-9-2-1-5-20-9/h3-4,6,9H,1-2,5,7H2,(H2,18,19,21)/t9-/m1/s1
InChIKeyXCXUDSKHTAODQZ-SECBINFHSA-N
MW338.78 g/mol
LogP3.82
Rot. Bonds3

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 51389949) has the molecular formula C13H14ClF3N2OS and a molecular weight of 338.78 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID51389949
Molecular FormulaC13H14ClF3N2OS
Molecular Weight338.78 g/mol
Exact Mass338.05
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESFC(F)(F)c1cc(Cl)ccc1NC(=S)NC[C@H]1CCCO1
InChIInChI=1S/C13H14ClF3N2OS/c14-8-3-4-11(10(6-8)13(15,16)17)19-12(21)18-7-9-2-1-5-20-9/h3-4,6,9H,1-2,5,7H2,(H2,18,19,21)/t9-/m1/s1
InChIKeyXCXUDSKHTAODQZ-SECBINFHSA-N
XLogP3.82
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.78
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-chloro-2-(trifluoromethyl)phenyl]-N-(oxolan-2-ylmethyl)oxamide
CID 108507658
1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799811
1-(3,5-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8658316
1-(5-chloro-2-piperidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8680980
1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19687244
1-[(2-chlorophenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 28985166
1-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 2957218
1-[2-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 62542838
1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 883340
1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 131865654
1-(4-chloro-2-fluorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 28946591
1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 800709

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 51389949) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is FC(F)(F)c1cc(Cl)ccc1NC(=S)NC[C@H]1CCCO1.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is XCXUDSKHTAODQZ-SECBINFHSA-N. The full InChI is InChI=1S/C13H14ClF3N2OS/c14-8-3-4-11(10(6-8)13(15,16)17)19-12(21)18-7-9-2-1-5-20-9/h3-4,6,9H,1-2,5,7H2,(H2,18,19,21)/t9-/m1/s1.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 338.78 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 51389949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).