4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide

C14H16ClN5O2S — CID 17299149

IUPAC4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(NC(=S)Nc2cc(Cl)ccc2OC)c1C(N)=O
InChIInChI=1S/C14H16ClN5O2S/c1-3-20-12(13(16)21)10(7-17-20)19-14(23)18-9-6-8(15)4-5-11(9)22-2/h4-7H,3H2,1-2H3,(H2,16,21)(H2,18,19,23)
InChIKeyITAHQDVCDJZCFI-UHFFFAOYSA-N
MW353.84 g/mol
LogP2.47
Rot. Bonds5

About 4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide

4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide (PubChem CID 17299149) has the molecular formula C14H16ClN5O2S and a molecular weight of 353.84 g/mol. Its IUPAC name is 4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide
PubChem CID17299149
Molecular FormulaC14H16ClN5O2S
Molecular Weight353.84 g/mol
Exact Mass353.07
IUPAC Name4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(NC(=S)Nc2cc(Cl)ccc2OC)c1C(N)=O
InChIInChI=1S/C14H16ClN5O2S/c1-3-20-12(13(16)21)10(7-17-20)19-14(23)18-9-6-8(15)4-5-11(9)22-2/h4-7H,3H2,1-2H3,(H2,16,21)(H2,18,19,23)
InChIKeyITAHQDVCDJZCFI-UHFFFAOYSA-N
XLogP2.47
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.84
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide
CID 17270322
1-(5-chloro-2-methoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea
CID 970116
(5-chloro-2-methoxyphenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanone
CID 115810197
1-(5-chloro-2-methoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 5197935
1-(5-chloro-2-methoxyphenyl)-3-(2-ethyl-5-methylpyrazol-3-yl)urea
CID 39853453
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
N-(5-chloro-2-methoxyphenyl)-1-ethylpyrazole-4-carboxamide
CID 35295311
N'-(5-chloro-2-methoxyphenyl)butanediamide
CID 94271903
1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 17297940
1-(5-chloro-2-methoxyphenyl)-3-pentan-2-ylthiourea
CID 19652321
1-(aminocarbamothioylamino)-3-(5-chloro-2-methoxyphenyl)urea
CID 4160329
1-(5-chloro-2-methylphenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 17283684

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide?
The IUPAC name of 4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide (CID 17299149) is 4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for 4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide is CCn1ncc(NC(=S)Nc2cc(Cl)ccc2OC)c1C(N)=O.
What is the InChIKey of 4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide?
The InChIKey is ITAHQDVCDJZCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O2S/c1-3-20-12(13(16)21)10(7-17-20)19-14(23)18-9-6-8(15)4-5-11(9)22-2/h4-7H,3H2,1-2H3,(H2,16,21)(H2,18,19,23).
What are the key properties of 4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide?
4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide has a molecular weight of 353.84 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 17299149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).