5-chloro-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide

C13H15ClN4S — CID 80683202

IUPAC5-chloro-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
SMILESCn1cc(CCNc2ccc(Cl)cc2C(N)=S)cn1
InChIInChI=1S/C13H15ClN4S/c1-18-8-9(7-17-18)4-5-16-12-3-2-10(14)6-11(12)13(15)19/h2-3,6-8,16H,4-5H2,1H3,(H2,15,19)
InChIKeyYRVAPQZEGJTWFX-UHFFFAOYSA-N
MW294.81 g/mol
LogP2.36
Rot. Bonds5

About 5-chloro-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide

5-chloro-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide (PubChem CID 80683202) has the molecular formula C13H15ClN4S and a molecular weight of 294.81 g/mol. Its IUPAC name is 5-chloro-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
PubChem CID80683202
Molecular FormulaC13H15ClN4S
Molecular Weight294.81 g/mol
Exact Mass294.07
IUPAC Name5-chloro-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
SMILESCn1cc(CCNc2ccc(Cl)cc2C(N)=S)cn1
InChIInChI=1S/C13H15ClN4S/c1-18-8-9(7-17-18)4-5-16-12-3-2-10(14)6-11(12)13(15)19/h2-3,6-8,16H,4-5H2,1H3,(H2,15,19)
InChIKeyYRVAPQZEGJTWFX-UHFFFAOYSA-N
XLogP2.36
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 52.36
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

3-bromo-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
CID 82804186
2-bromo-6-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
CID 114882588
7-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]quinolin-4-amine
CID 78955180
5-chloro-2-[3-(1-methylpyrazol-4-yl)propylamino]benzonitrile
CID 133286162
4-chloro-2-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 113277368
5-chloro-2-(2-methylsulfanylethylamino)benzenecarbothioamide
CID 63957410
5-chloro-2-[2-(dimethylamino)ethylamino]benzenecarbothioamide
CID 62493997
3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide
CID 80680600
4-methyl-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 80681002
4-[3-(1-methylpyrazol-4-yl)propylamino]pyridine-3-carboxamide
CID 133443201
4-bromo-2-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103688584
5-[2-(1-methylpyrazol-4-yl)ethylamino]pyrazine-2-carbothioamide
CID 80681946

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide (CID 80683202) is 5-chloro-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide is Cn1cc(CCNc2ccc(Cl)cc2C(N)=S)cn1.
What is the InChIKey of 5-chloro-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide?
The InChIKey is YRVAPQZEGJTWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S/c1-18-8-9(7-17-18)4-5-16-12-3-2-10(14)6-11(12)13(15)19/h2-3,6-8,16H,4-5H2,1H3,(H2,15,19).
What are the key properties of 5-chloro-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide?
5-chloro-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide has a molecular weight of 294.81 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 80683202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).