1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)thiourea

C15H10ClF3N4S — CID 2621151

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)thiourea
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)Nc2ccc3cn[nH]c3c2)c1
InChIInChI=1S/C15H10ClF3N4S/c16-11-4-2-9(15(17,18)19)5-13(11)22-14(24)21-10-3-1-8-7-20-23-12(8)6-10/h1-7H,(H,20,23)(H2,21,22,24)
InChIKeyFUVRQHKMSLCJMQ-UHFFFAOYSA-N
MW370.79 g/mol
LogP5.04
Rot. Bonds2

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)thiourea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)thiourea (PubChem CID 2621151) has the molecular formula C15H10ClF3N4S and a molecular weight of 370.79 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)thiourea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)thiourea
PubChem CID2621151
Molecular FormulaC15H10ClF3N4S
Molecular Weight370.79 g/mol
Exact Mass370.03
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)thiourea
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)Nc2ccc3cn[nH]c3c2)c1
InChIInChI=1S/C15H10ClF3N4S/c16-11-4-2-9(15(17,18)19)5-13(11)22-14(24)21-10-3-1-8-7-20-23-12(8)6-10/h1-7H,(H,20,23)(H2,21,22,24)
InChIKeyFUVRQHKMSLCJMQ-UHFFFAOYSA-N
XLogP5.04
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.79
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea
CID 53488933
1-(1H-indazol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896278
1-(2-chloro-5-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 53489485
1-(1H-indazol-6-yl)-3-(3-methylphenyl)thiourea
CID 3437722
1-(4-ethylphenyl)-3-(1H-indazol-6-yl)thiourea
CID 2396748
N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazol-6-amine
CID 5333527
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea
CID 5025528
N'-(2-chloro-5-nitrophenyl)-N-(1H-indazol-6-yl)oxamide
CID 108513544
5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(1H-indazol-6-yl)phenyl]furan-2-carboxamide
CID 141265502
1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
CID 22752085
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 1335728
1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)thiourea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)thiourea (CID 2621151) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)thiourea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)thiourea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)thiourea is FC(F)(F)c1ccc(Cl)c(NC(=S)Nc2ccc3cn[nH]c3c2)c1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)thiourea?
The InChIKey is FUVRQHKMSLCJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N4S/c16-11-4-2-9(15(17,18)19)5-13(11)22-14(24)21-10-3-1-8-7-20-23-12(8)6-10/h1-7H,(H,20,23)(H2,21,22,24).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)thiourea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)thiourea has a molecular weight of 370.79 g/mol, XLogP of 5.04, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)thiourea is sourced from PubChem (CID 2621151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).