1-[(1-ethylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea

C14H15F3N4S — CID 2206684

IUPAC1-[(1-ethylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCCn1ccc(CNC(=S)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H15F3N4S/c1-2-21-7-6-12(20-21)9-18-13(22)19-11-5-3-4-10(8-11)14(15,16)17/h3-8H,2,9H2,1H3,(H2,18,19,22)
InChIKeyPNXQKEGGJIWDQC-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.41
Rot. Bonds4

About 1-[(1-ethylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[(1-ethylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2206684) has the molecular formula C14H15F3N4S and a molecular weight of 328.36 g/mol. Its IUPAC name is 1-[(1-ethylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1-ethylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2206684
Molecular FormulaC14H15F3N4S
Molecular Weight328.36 g/mol
Exact Mass328.10
IUPAC Name1-[(1-ethylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCCn1ccc(CNC(=S)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H15F3N4S/c1-2-21-7-6-12(20-21)9-18-13(22)19-11-5-3-4-10(8-11)14(15,16)17/h3-8H,2,9H2,1H3,(H2,18,19,22)
InChIKeyPNXQKEGGJIWDQC-UHFFFAOYSA-N
XLogP3.41
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.41
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

N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N'-[4-(trifluoromethyl)phenyl]urea
CID 2807796
N-(4-sec-butylphenyl)-N'-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]thiourea
CID 2957739
5-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 842675
1-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
CID 6878515
N-(1-Imidazoline-2-ylmethyl)-2-[1-(2,2,2-trifluoroethyl)-1H-pyrazole-5-yl]aniline
CID 22493344
N-[3-(trifluoromethyl)phenyl]-N'-(1,3,5-trimethyl-1H-pyrazol-4-yl)urea
CID 970204
N-(2-methyl-2H-indazol-5-yl)thiourea
CID 1491257
4-benzyl-5-[(3-methyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazole-3-thiol
CID 4610881
5-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 3453919
1-Methyl-N-(2-phenylethyl)-1H-pyrazole-3-methanamine
CID 7017351
N-[2-(4-bromo-1H-pyrazol-1-yl)ethyl]-N'-(4-sec-butylphenyl)thiourea
CID 2957073
1,1-Diethyl-3-[2-(3-phenylpyrazol-1-yl)ethyl]urea
CID 155521177

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(1-ethylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2206684) is 1-[(1-ethylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1-ethylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(1-ethylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea is CCn1ccc(CNC(=S)Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[(1-ethylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is PNXQKEGGJIWDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4S/c1-2-21-7-6-12(20-21)9-18-13(22)19-11-5-3-4-10(8-11)14(15,16)17/h3-8H,2,9H2,1H3,(H2,18,19,22).
What are the key properties of 1-[(1-ethylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[(1-ethylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 328.36 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2206684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).