1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea

C14H16ClFN4S — CID 19462741

IUPAC1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea
SMILESCCn1ccc(C(C)NC(=S)Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C14H16ClFN4S/c1-3-20-7-6-13(19-20)9(2)17-14(21)18-10-4-5-12(16)11(15)8-10/h4-9H,3H2,1-2H3,(H2,17,18,21)
InChIKeyIMGNEYRSFNNVIY-UHFFFAOYSA-N
MW326.83 g/mol
LogP3.74
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea (PubChem CID 19462741) has the molecular formula C14H16ClFN4S and a molecular weight of 326.83 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea
PubChem CID19462741
Molecular FormulaC14H16ClFN4S
Molecular Weight326.83 g/mol
Exact Mass326.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea
SMILESCCn1ccc(C(C)NC(=S)Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C14H16ClFN4S/c1-3-20-7-6-13(19-20)9(2)17-14(21)18-10-4-5-12(16)11(15)8-10/h4-9H,3H2,1-2H3,(H2,17,18,21)
InChIKeyIMGNEYRSFNNVIY-UHFFFAOYSA-N
XLogP3.74
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 53.74
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-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea
CID 19469299
1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea
CID 19462727
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea
CID 19462765
1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 42645364
1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725531
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 19572008
(2S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-propylpropanamide
CID 9095750
1-(3,4-dichlorophenyl)-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
CID 19571907
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218118
1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea
CID 9283837
1-(3,4-dimethylphenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea
CID 17255242

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea (CID 19462741) is 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea is CCn1ccc(C(C)NC(=S)Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea?
The InChIKey is IMGNEYRSFNNVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4S/c1-3-20-7-6-13(19-20)9(2)17-14(21)18-10-4-5-12(16)11(15)8-10/h4-9H,3H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea has a molecular weight of 326.83 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea is sourced from PubChem (CID 19462741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).