1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea

C18H14ClF3N4S — CID 2207996

IUPAC1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)Nc1cccc(Cn2cc(Cl)cn2)c1
InChIInChI=1S/C18H14ClF3N4S/c19-13-9-23-26(11-13)10-12-4-3-5-14(8-12)24-17(27)25-16-7-2-1-6-15(16)18(20,21)22/h1-9,11H,10H2,(H2,24,25,27)
InChIKeyRGVRIBXPDROESJ-UHFFFAOYSA-N
MW410.85 g/mol
LogP5.41
Rot. Bonds4

About 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 2207996) has the molecular formula C18H14ClF3N4S and a molecular weight of 410.85 g/mol. Its IUPAC name is 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID2207996
Molecular FormulaC18H14ClF3N4S
Molecular Weight410.85 g/mol
Exact Mass410.06
IUPAC Name1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)Nc1cccc(Cn2cc(Cl)cn2)c1
InChIInChI=1S/C18H14ClF3N4S/c19-13-9-23-26(11-13)10-12-4-3-5-14(8-12)24-17(27)25-16-7-2-1-6-15(16)18(20,21)22/h1-9,11H,10H2,(H2,24,25,27)
InChIKeyRGVRIBXPDROESJ-UHFFFAOYSA-N
XLogP5.41
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.85
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]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

N-(4-sec-butylphenyl)-N'-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]thiourea
CID 2957739
N-(3-chloro-2-methylphenyl)-N'-[(1-ethyl-1H-pyrazol-4-yl)methyl]thiourea
CID 970584
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N'-1-naphthylthiourea
CID 2171105
Cyto1A2
CID 2795600
3-(dimethylamino)-4-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-1-carbothioamide
CID 1473151
N-{3-[(4-Chloro-1H-pyrazol-1-YL)methyl]phenyl}-N'-methylthiourea
CID 971053
1-(4-fluorobenzyl)-3-[3-(1H-pyrazol-1-ylmethyl)phenyl]thiourea
CID 970237
1-(1-methyl-1H-pyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 970491
1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 971195
1-(2,4-difluorophenyl)-3-[4-(1H-pyrazol-1-yl)benzyl]thiourea
CID 971576
1-cyclohexyl-3-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]thiourea
CID 978055
1-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 1295858

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 2207996) is 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccccc1NC(=S)Nc1cccc(Cn2cc(Cl)cn2)c1.
What is the InChIKey of 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is RGVRIBXPDROESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4S/c19-13-9-23-26(11-13)10-12-4-3-5-14(8-12)24-17(27)25-16-7-2-1-6-15(16)18(20,21)22/h1-9,11H,10H2,(H2,24,25,27).
What are the key properties of 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 410.85 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2207996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).