1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-(4-methyl-2-pyridinyl)thiourea

C17H20FN3S2 — CID 100699349

IUPAC1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-(4-methyl-2-pyridinyl)thiourea
SMILESCc1ccnc(NC(=S)NCCCSCc2ccc(F)cc2)c1
InChIInChI=1S/C17H20FN3S2/c1-13-7-9-19-16(11-13)21-17(22)20-8-2-10-23-12-14-3-5-15(18)6-4-14/h3-7,9,11H,2,8,10,12H2,1H3,(H2,19,20,21,22)
InChIKeyBKCCEFLQFFGZIR-UHFFFAOYSA-N
MW349.50 g/mol
LogP4.14
Rot. Bonds7

About 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-(4-methyl-2-pyridinyl)thiourea

1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-(4-methyl-2-pyridinyl)thiourea (PubChem CID 100699349) has the molecular formula C17H20FN3S2 and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-(4-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-(4-methyl-2-pyridinyl)thiourea
PubChem CID100699349
Molecular FormulaC17H20FN3S2
Molecular Weight349.50 g/mol
Exact Mass349.11
IUPAC Name1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-(4-methyl-2-pyridinyl)thiourea
SMILESCc1ccnc(NC(=S)NCCCSCc2ccc(F)cc2)c1
InChIInChI=1S/C17H20FN3S2/c1-13-7-9-19-16(11-13)21-17(22)20-8-2-10-23-12-14-3-5-15(18)6-4-14/h3-7,9,11H,2,8,10,12H2,1H3,(H2,19,20,21,22)
InChIKeyBKCCEFLQFFGZIR-UHFFFAOYSA-N
XLogP4.14
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-(4-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-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100587483
1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100699018
1-(4-methyl-2-pyridinyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea
CID 100631270
1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698848
1-(3-bromophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698530
1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-2-pyridinyl)thiourea
CID 100603174
1-[3-(2-chlorophenyl)propyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100672322
1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(5-methyl-2-pyridinyl)thiourea
CID 100586720
1-(2,6-difluorophenyl)-3-[3-[(3-methylphenyl)methylsulfanyl]propyl]thiourea
CID 100694548
1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100754160
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea
CID 100696249
1-amino-3-(4-methyl-2-pyridinyl)thiourea
CID 55279966

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-(4-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-(4-methyl-2-pyridinyl)thiourea (CID 100699349) is 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-(4-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-(4-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-(4-methyl-2-pyridinyl)thiourea is Cc1ccnc(NC(=S)NCCCSCc2ccc(F)cc2)c1.
What is the InChIKey of 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-(4-methyl-2-pyridinyl)thiourea?
The InChIKey is BKCCEFLQFFGZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3S2/c1-13-7-9-19-16(11-13)21-17(22)20-8-2-10-23-12-14-3-5-15(18)6-4-14/h3-7,9,11H,2,8,10,12H2,1H3,(H2,19,20,21,22).
What are the key properties of 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-(4-methyl-2-pyridinyl)thiourea?
1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-(4-methyl-2-pyridinyl)thiourea has a molecular weight of 349.50 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-(4-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 100699349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).