1-(6-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]thiourea

C14H12F3N3S — CID 17312668

IUPAC1-(6-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCc1cccc(NC(=S)Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C14H12F3N3S/c1-9-3-2-4-12(18-9)20-13(21)19-11-7-5-10(6-8-11)14(15,16)17/h2-8H,1H3,(H2,18,19,20,21)
InChIKeyJTNASCSMUJFNPE-UHFFFAOYSA-N
MW311.33 g/mol
LogP4.22
Rot. Bonds2

About 1-(6-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]thiourea

1-(6-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 17312668) has the molecular formula C14H12F3N3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 1-(6-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(6-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID17312668
Molecular FormulaC14H12F3N3S
Molecular Weight311.33 g/mol
Exact Mass311.07
IUPAC Name1-(6-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCc1cccc(NC(=S)Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C14H12F3N3S/c1-9-3-2-4-12(18-9)20-13(21)19-11-7-5-10(6-8-11)14(15,16)17/h2-8H,1H3,(H2,18,19,20,21)
InChIKeyJTNASCSMUJFNPE-UHFFFAOYSA-N
XLogP4.22
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 54.22
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

1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17262922
1-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)carbamothioylamino]-2-pyridinyl]thiourea
CID 2731256
1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 5053889
1-(3-chloro-2-methylphenyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 19686142
1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100627942
N-(6-methyl-2-pyridinyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 17396525
1-(2-methoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 3001925
1-(5-methyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19686091
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-[(1R)-1-(4-methylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100645539
1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17312818
1-[(2S)-4-methyl-4-phenylpentan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100714585

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(6-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]thiourea (CID 17312668) is 1-(6-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(6-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(6-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]thiourea is Cc1cccc(NC(=S)Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 1-(6-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is JTNASCSMUJFNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3S/c1-9-3-2-4-12(18-9)20-13(21)19-11-7-5-10(6-8-11)14(15,16)17/h2-8H,1H3,(H2,18,19,20,21).
What are the key properties of 1-(6-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]thiourea?
1-(6-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 311.33 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 17312668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).