1-[3-(4-methylpyrazol-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea

C15H17F3N4S — CID 2209260

IUPAC1-[3-(4-methylpyrazol-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1cnn(CCCNC(=S)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H17F3N4S/c1-11-9-20-22(10-11)7-3-6-19-14(23)21-13-5-2-4-12(8-13)15(16,17)18/h2,4-5,8-10H,3,6-7H2,1H3,(H2,19,21,23)
InChIKeyVBOZSJJBXTYJCP-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.59
Rot. Bonds5

About 1-[3-(4-methylpyrazol-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[3-(4-methylpyrazol-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2209260) has the molecular formula C15H17F3N4S and a molecular weight of 342.39 g/mol. Its IUPAC name is 1-[3-(4-methylpyrazol-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[3-(4-methylpyrazol-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2209260
Molecular FormulaC15H17F3N4S
Molecular Weight342.39 g/mol
Exact Mass342.11
IUPAC Name1-[3-(4-methylpyrazol-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1cnn(CCCNC(=S)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H17F3N4S/c1-11-9-20-22(10-11)7-3-6-19-14(23)21-13-5-2-4-12(8-13)15(16,17)18/h2,4-5,8-10H,3,6-7H2,1H3,(H2,19,21,23)
InChIKeyVBOZSJJBXTYJCP-UHFFFAOYSA-N
XLogP3.59
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.59
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'}

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Related Compounds

N-(4-sec-butylphenyl)-N'-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]thiourea
CID 2957739
1-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
CID 6878515
N-(3-methylphenyl)-2-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]hydrazinecarbothioamide
CID 842941
4-methyl-N-(2-phenylethyl)-1H-pyrazole-1-carbothioamide
CID 978115
N-(1-methyl-1H-pyrazol-3-yl)-N'-[3-(trifluoromethyl)phenyl]urea
CID 971096
N-(3-chloro-2-methylphenyl)-N'-[(1-ethyl-1H-pyrazol-4-yl)methyl]thiourea
CID 970584
N-(2-methyl-2H-indazol-5-yl)thiourea
CID 1491257
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N'-1-naphthylthiourea
CID 2171105
N-[2-(4-bromo-1H-pyrazol-1-yl)ethyl]-N'-(4-sec-butylphenyl)thiourea
CID 2957073
N-(1-methyl-1H-indazol-5-yl)thiourea
CID 2768037
3-(dimethylamino)-4-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-1-carbothioamide
CID 1473151
[3-[3-(Trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 63941712

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylpyrazol-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[3-(4-methylpyrazol-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2209260) is 1-[3-(4-methylpyrazol-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[3-(4-methylpyrazol-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[3-(4-methylpyrazol-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea is Cc1cnn(CCCNC(=S)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[3-(4-methylpyrazol-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is VBOZSJJBXTYJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4S/c1-11-9-20-22(10-11)7-3-6-19-14(23)21-13-5-2-4-12(8-13)15(16,17)18/h2,4-5,8-10H,3,6-7H2,1H3,(H2,19,21,23).
What are the key properties of 1-[3-(4-methylpyrazol-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[3-(4-methylpyrazol-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 342.39 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylpyrazol-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2209260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).