1-(3,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea

C13H14F2N4S — CID 100664909

IUPAC1-(3,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
SMILESFc1ccc(NC(=S)NCCCn2ccnc2)cc1F
InChIInChI=1S/C13H14F2N4S/c14-11-3-2-10(8-12(11)15)18-13(20)17-4-1-6-19-7-5-16-9-19/h2-3,5,7-9H,1,4,6H2,(H2,17,18,20)
InChIKeyHURWXJNSLBKOJC-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.54
Rot. Bonds5

About 1-(3,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea

1-(3,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 100664909) has the molecular formula C13H14F2N4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
PubChem CID100664909
Molecular FormulaC13H14F2N4S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name1-(3,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
SMILESFc1ccc(NC(=S)NCCCn2ccnc2)cc1F
InChIInChI=1S/C13H14F2N4S/c14-11-3-2-10(8-12(11)15)18-13(20)17-4-1-6-19-7-5-16-9-19/h2-3,5,7-9H,1,4,6H2,(H2,17,18,20)
InChIKeyHURWXJNSLBKOJC-UHFFFAOYSA-N
XLogP2.54
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.54
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-difluorophenyl)-3-(3-imidazol-1-ylpropyl)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-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea
CID 6539187
1-(3,5-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 4506024
1-(4-bromo-3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 100664878
methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
CID 100664991
1-(2-imidazol-1-ylethyl)-3-phenylthiourea
CID 115570770
ethyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
CID 100665007
1-(3-imidazol-1-ylpropyl)-3-(2-phenylethyl)thiourea
CID 4832222
N'-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)oxamide
CID 2883621
1-(3-imidazol-1-ylpropyl)-3-propylthiourea
CID 17374308
1-(3-imidazol-1-ylpropyl)-3-(3-methyl-2-pyridinyl)thiourea
CID 100665297
1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea;ethane;4-isothiocyanato-1,2-dimethoxybenzene
CID 145463609
1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19573275

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea (CID 100664909) is 1-(3,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea is Fc1ccc(NC(=S)NCCCn2ccnc2)cc1F.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
The InChIKey is HURWXJNSLBKOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4S/c14-11-3-2-10(8-12(11)15)18-13(20)17-4-1-6-19-7-5-16-9-19/h2-3,5,7-9H,1,4,6H2,(H2,17,18,20).
What are the key properties of 1-(3,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
1-(3,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea has a molecular weight of 296.35 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 100664909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).