1-(5-chloro-2-methylphenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea

C18H14ClF3N4S — CID 2795600

IUPAC1-(5-chloro-2-methylphenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea
SMILESCc1ccc(Cl)cc1NC(=S)Nc1ccc(-n2nccc2C(F)(F)F)cc1
InChIInChI=1S/C18H14ClF3N4S/c1-11-2-3-12(19)10-15(11)25-17(27)24-13-4-6-14(7-5-13)26-16(8-9-23-26)18(20,21)22/h2-10H,1H3,(H2,24,25,27)
InChIKeyHYCJQPNLBORLQT-UHFFFAOYSA-N
MW410.85 g/mol
LogP5.66
Rot. Bonds3

About 1-(5-chloro-2-methylphenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea

1-(5-chloro-2-methylphenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea (PubChem CID 2795600) has the molecular formula C18H14ClF3N4S and a molecular weight of 410.85 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea
PubChem CID2795600
Molecular FormulaC18H14ClF3N4S
Molecular Weight410.85 g/mol
Exact Mass410.06
IUPAC Name1-(5-chloro-2-methylphenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea
SMILESCc1ccc(Cl)cc1NC(=S)Nc1ccc(-n2nccc2C(F)(F)F)cc1
InChIInChI=1S/C18H14ClF3N4S/c1-11-2-3-12(19)10-15(11)25-17(27)24-13-4-6-14(7-5-13)26-16(8-9-23-26)18(20,21)22/h2-10H,1H3,(H2,24,25,27)
InChIKeyHYCJQPNLBORLQT-UHFFFAOYSA-N
XLogP5.66
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.85
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-Chloroindazol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 53492311
N-(3-chloro-2-methylphenyl)-N'-[(1-ethyl-1H-pyrazol-4-yl)methyl]thiourea
CID 970584
N-(3-chlorophenyl)-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea
CID 2809257
1-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylthiourea
CID 118715493
4-(4-chlorophenyl)-6-[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]-1H-pyrimidine-2-thione
CID 57395956
1-[4-[3-(4-Chlorophenyl)pyrazol-1-yl]phenyl]-3-(2,4-difluorophenyl)urea
CID 172456481
1-(5-Chloro-2-methylphenyl)-1-sulfanyl-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
CID 123527530
1-{3-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl}-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2207996
1-[1-[(2,4-Dichlorophenyl)methyl]pyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2210354
1-(3-Chloro-4-fluorophenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea
CID 2954831
1-[1-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,5-difluorophenyl)thiourea
CID 21104970
1-[1-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-fluorophenyl)thiourea
CID 21104985

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea (CID 2795600) is 1-(5-chloro-2-methylphenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea is Cc1ccc(Cl)cc1NC(=S)Nc1ccc(-n2nccc2C(F)(F)F)cc1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea?
The InChIKey is HYCJQPNLBORLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4S/c1-11-2-3-12(19)10-15(11)25-17(27)24-13-4-6-14(7-5-13)26-16(8-9-23-26)18(20,21)22/h2-10H,1H3,(H2,24,25,27).
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea?
1-(5-chloro-2-methylphenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea has a molecular weight of 410.85 g/mol, XLogP of 5.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea is sourced from PubChem (CID 2795600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).