1-[(3-chloro-4-fluorophenyl)methyl]-3-propylthiourea

C11H14ClFN2S — CID 115602047

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-propylthiourea
SMILESCCCNC(=S)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H14ClFN2S/c1-2-5-14-11(16)15-7-8-3-4-10(13)9(12)6-8/h3-4,6H,2,5,7H2,1H3,(H2,14,15,16)
InChIKeyYWIDUBMXTGJKCO-UHFFFAOYSA-N
MW260.76 g/mol
LogP2.85
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methyl]-3-propylthiourea

1-[(3-chloro-4-fluorophenyl)methyl]-3-propylthiourea (PubChem CID 115602047) has the molecular formula C11H14ClFN2S and a molecular weight of 260.76 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-propylthiourea.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-propylthiourea
PubChem CID115602047
Molecular FormulaC11H14ClFN2S
Molecular Weight260.76 g/mol
Exact Mass260.06
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-propylthiourea
SMILESCCCNC(=S)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H14ClFN2S/c1-2-5-14-11(16)15-7-8-3-4-10(13)9(12)6-8/h3-4,6H,2,5,7H2,1H3,(H2,14,15,16)
InChIKeyYWIDUBMXTGJKCO-UHFFFAOYSA-N
XLogP2.85
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(3-chloro-4-fluorophenyl)methyl]-3-propylthiourea 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-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
1-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 3854611
1-[(3-fluorophenyl)methyl]-3-propylthiourea
CID 115579624
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 3254849
1-propyl-3-[(4-propylphenyl)methyl]thiourea
CID 154931628
1-(2,4-dichlorophenyl)-3-propylthiourea
CID 2281624
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
1-benzyl-3-propylthiourea
CID 12725927
1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
CID 19650769
1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
CID 19651101
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129552

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-propylthiourea?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-propylthiourea (CID 115602047) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-propylthiourea.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-propylthiourea?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-propylthiourea is CCCNC(=S)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-propylthiourea?
The InChIKey is YWIDUBMXTGJKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2S/c1-2-5-14-11(16)15-7-8-3-4-10(13)9(12)6-8/h3-4,6H,2,5,7H2,1H3,(H2,14,15,16).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-propylthiourea?
1-[(3-chloro-4-fluorophenyl)methyl]-3-propylthiourea has a molecular weight of 260.76 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-3-propylthiourea is sourced from PubChem (CID 115602047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).