1-(4-fluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea

C12H13FN4S — CID 4874785

IUPAC1-(4-fluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea
SMILESFc1ccc(NC(=S)NCCc2cnc[nH]2)cc1
InChIInChI=1S/C12H13FN4S/c13-9-1-3-10(4-2-9)17-12(18)15-6-5-11-7-14-8-16-11/h1-4,7-8H,5-6H2,(H,14,16)(H2,15,17,18)
InChIKeyKYGHVVFDZGHDLF-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.08
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea

1-(4-fluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea (PubChem CID 4874785) has the molecular formula C12H13FN4S and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea
PubChem CID4874785
Molecular FormulaC12H13FN4S
Molecular Weight264.33 g/mol
Exact Mass264.08
IUPAC Name1-(4-fluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea
SMILESFc1ccc(NC(=S)NCCc2cnc[nH]2)cc1
InChIInChI=1S/C12H13FN4S/c13-9-1-3-10(4-2-9)17-12(18)15-6-5-11-7-14-8-16-11/h1-4,7-8H,5-6H2,(H,14,16)(H2,15,17,18)
InChIKeyKYGHVVFDZGHDLF-UHFFFAOYSA-N
XLogP2.08
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-fluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]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-(4-acetylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea
CID 2027364
1-(3-fluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 65231550
copper;tetrakis(1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-methylphenyl)urea);dichloride
CID 139185524
1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea
CID 4549456
1-(2,4-dimethylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea;hydrochloride
CID 163329394
1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-methoxyphenyl)urea
CID 65231458
1-(2,4-difluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 10825620
1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8654152
1-[2-(1H-imidazol-5-yl)ethyl]-3-[4-[1-(methylamino)ethyl]phenyl]urea
CID 65231540
(2R)-2-amino-N-[2-(4-fluorophenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 156533963
1-(4-fluorophenyl)-3-pentylthiourea
CID 19650686
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea (CID 4874785) is 1-(4-fluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea is Fc1ccc(NC(=S)NCCc2cnc[nH]2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea?
The InChIKey is KYGHVVFDZGHDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4S/c13-9-1-3-10(4-2-9)17-12(18)15-6-5-11-7-14-8-16-11/h1-4,7-8H,5-6H2,(H,14,16)(H2,15,17,18).
What are the key properties of 1-(4-fluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea?
1-(4-fluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea has a molecular weight of 264.33 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea is sourced from PubChem (CID 4874785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).