1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(1,3-dihydroxypropan-2-yl)thiourea

C12H12F3N3O2S — CID 171675223

IUPAC1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(1,3-dihydroxypropan-2-yl)thiourea
SMILESN#Cc1ccc(NC(=S)NC(CO)CO)cc1C(F)(F)F
InChIInChI=1S/C12H12F3N3O2S/c13-12(14,15)10-3-8(2-1-7(10)4-16)17-11(21)18-9(5-19)6-20/h1-3,9,19-20H,5-6H2,(H2,17,18,21)
InChIKeyCLBGQRPYNSQSRU-UHFFFAOYSA-N
MW319.31 g/mol
LogP1.22
Rot. Bonds4

About 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(1,3-dihydroxypropan-2-yl)thiourea

1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(1,3-dihydroxypropan-2-yl)thiourea (PubChem CID 171675223) has the molecular formula C12H12F3N3O2S and a molecular weight of 319.31 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(1,3-dihydroxypropan-2-yl)thiourea.

Molecular Properties

Compound Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(1,3-dihydroxypropan-2-yl)thiourea
PubChem CID171675223
Molecular FormulaC12H12F3N3O2S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(1,3-dihydroxypropan-2-yl)thiourea
SMILESN#Cc1ccc(NC(=S)NC(CO)CO)cc1C(F)(F)F
InChIInChI=1S/C12H12F3N3O2S/c13-12(14,15)10-3-8(2-1-7(10)4-16)17-11(21)18-9(5-19)6-20/h1-3,9,19-20H,5-6H2,(H2,17,18,21)
InChIKeyCLBGQRPYNSQSRU-UHFFFAOYSA-N
XLogP1.22
TPSA88.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea
CID 116509070
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-ethylthiourea
CID 116509077
4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 11161594
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-hydroxybutanamide
CID 79193474
1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea
CID 121259698
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea
CID 96518172
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 65483573
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 130368990
3-chloro-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 69121812
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(1,3-dihydroxypropan-2-yl)thiourea?
The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(1,3-dihydroxypropan-2-yl)thiourea (CID 171675223) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(1,3-dihydroxypropan-2-yl)thiourea.
What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(1,3-dihydroxypropan-2-yl)thiourea?
The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(1,3-dihydroxypropan-2-yl)thiourea is N#Cc1ccc(NC(=S)NC(CO)CO)cc1C(F)(F)F.
What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(1,3-dihydroxypropan-2-yl)thiourea?
The InChIKey is CLBGQRPYNSQSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S/c13-12(14,15)10-3-8(2-1-7(10)4-16)17-11(21)18-9(5-19)6-20/h1-3,9,19-20H,5-6H2,(H2,17,18,21).
What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(1,3-dihydroxypropan-2-yl)thiourea?
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(1,3-dihydroxypropan-2-yl)thiourea has a molecular weight of 319.31 g/mol, XLogP of 1.22, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(1,3-dihydroxypropan-2-yl)thiourea is sourced from PubChem (CID 171675223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).