2-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide

C13H15ClN4S — CID 107463292

IUPAC2-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide
SMILESCCc1nn(C)cc1Nc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C13H15ClN4S/c1-3-11-12(7-18(2)17-11)16-8-4-5-9(13(15)19)10(14)6-8/h4-7,16H,3H2,1-2H3,(H2,15,19)
InChIKeyIEHXFYSBCHPRCE-UHFFFAOYSA-N
MW294.81 g/mol
LogP3.01
Rot. Bonds4

About 2-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide

2-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide (PubChem CID 107463292) has the molecular formula C13H15ClN4S and a molecular weight of 294.81 g/mol. Its IUPAC name is 2-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide
PubChem CID107463292
Molecular FormulaC13H15ClN4S
Molecular Weight294.81 g/mol
Exact Mass294.07
IUPAC Name2-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide
SMILESCCc1nn(C)cc1Nc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C13H15ClN4S/c1-3-11-12(7-18(2)17-11)16-8-4-5-9(13(15)19)10(14)6-8/h4-7,16H,3H2,1-2H3,(H2,15,19)
InChIKeyIEHXFYSBCHPRCE-UHFFFAOYSA-N
XLogP3.01
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide
CID 107463322
(3-ethyl-1-methylpyrazol-4-yl)thiourea
CID 107462555
2-chloro-4-(2-fluoroanilino)benzenecarbothioamide
CID 55152057
4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide
CID 62948625
N-(3-ethyl-1-methylpyrazol-4-yl)-2-methylpyridin-4-amine
CID 107463662
2-chloro-4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid
CID 102807400
2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-6-methylpyridine-4-carbothioamide
CID 107463320
5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-nitrobenzoic acid
CID 107463417
4-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenesulfonamide
CID 107463553
N-(4-carbamothioyl-2-chlorophenyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 107808537
2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide
CID 62948950
3-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-sulfanylidenepropanamide
CID 107463267

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide (CID 107463292) is 2-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide is CCc1nn(C)cc1Nc1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide?
The InChIKey is IEHXFYSBCHPRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S/c1-3-11-12(7-18(2)17-11)16-8-4-5-9(13(15)19)10(14)6-8/h4-7,16H,3H2,1-2H3,(H2,15,19).
What are the key properties of 2-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide?
2-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide has a molecular weight of 294.81 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 107463292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).