1-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea

C15H16FN3S — CID 100647125

IUPAC1-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea
SMILESCc1cccnc1NC(=S)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C15H16FN3S/c1-10-4-3-9-17-14(10)19-15(20)18-11(2)12-5-7-13(16)8-6-12/h3-9,11H,1-2H3,(H2,17,18,19,20)/t11-/m0/s1
InChIKeyCPPBZAJWQRSEKK-NSHDSACASA-N
MW289.38 g/mol
LogP3.58
Rot. Bonds3

About 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea

1-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea (PubChem CID 100647125) has the molecular formula C15H16FN3S and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea
PubChem CID100647125
Molecular FormulaC15H16FN3S
Molecular Weight289.38 g/mol
Exact Mass289.10
IUPAC Name1-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea
SMILESCc1cccnc1NC(=S)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C15H16FN3S/c1-10-4-3-9-17-14(10)19-15(20)18-11(2)12-5-7-13(16)8-6-12/h3-9,11H,1-2H3,(H2,17,18,19,20)/t11-/m0/s1
InChIKeyCPPBZAJWQRSEKK-NSHDSACASA-N
XLogP3.58
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methyl-2-pyridinyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100716021
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylthiourea
CID 92512959
1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(3-methyl-2-pyridinyl)thiourea
CID 100707457
1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 78752939
1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 100731749
1-[1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 133216504
1-(2-ethoxyphenyl)-3-[(1R)-1-(4-fluorophenyl)ethyl]thiourea
CID 92512967
1-(3-methyl-2-pyridinyl)-3-phenylthiourea
CID 782010
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 84836162
1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
CID 92512962
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
CID 135020508
1-(3-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]thiourea
CID 22615137

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea (CID 100647125) is 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea is Cc1cccnc1NC(=S)N[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea?
The InChIKey is CPPBZAJWQRSEKK-NSHDSACASA-N. The full InChI is InChI=1S/C15H16FN3S/c1-10-4-3-9-17-14(10)19-15(20)18-11(2)12-5-7-13(16)8-6-12/h3-9,11H,1-2H3,(H2,17,18,19,20)/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea?
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea has a molecular weight of 289.38 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 100647125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).