2-[5-(4-chloro-3-pyridinyl)-2H-indazol-3-yl]ethanethioamide

C14H11ClN4S — CID 58540988

IUPAC2-[5-(4-chloro-3-pyridinyl)-2H-indazol-3-yl]ethanethioamide
SMILESNC(=S)Cc1[nH]nc2ccc(-c3cnccc3Cl)cc12
InChIInChI=1S/C14H11ClN4S/c15-11-3-4-17-7-10(11)8-1-2-12-9(5-8)13(19-18-12)6-14(16)20/h1-5,7H,6H2,(H2,16,20)(H,18,19)
InChIKeyJXQUKQOOITWLSV-UHFFFAOYSA-N
MW302.79 g/mol
LogP3.11
Rot. Bonds3

About 2-[5-(4-chloro-3-pyridinyl)-2H-indazol-3-yl]ethanethioamide

2-[5-(4-chloro-3-pyridinyl)-2H-indazol-3-yl]ethanethioamide (PubChem CID 58540988) has the molecular formula C14H11ClN4S and a molecular weight of 302.79 g/mol. Its IUPAC name is 2-[5-(4-chloro-3-pyridinyl)-2H-indazol-3-yl]ethanethioamide.

Molecular Properties

Compound Name2-[5-(4-chloro-3-pyridinyl)-2H-indazol-3-yl]ethanethioamide
PubChem CID58540988
Molecular FormulaC14H11ClN4S
Molecular Weight302.79 g/mol
Exact Mass302.04
IUPAC Name2-[5-(4-chloro-3-pyridinyl)-2H-indazol-3-yl]ethanethioamide
SMILESNC(=S)Cc1[nH]nc2ccc(-c3cnccc3Cl)cc12
InChIInChI=1S/C14H11ClN4S/c15-11-3-4-17-7-10(11)8-1-2-12-9(5-8)13(19-18-12)6-14(16)20/h1-5,7H,6H2,(H2,16,20)(H,18,19)
InChIKeyJXQUKQOOITWLSV-UHFFFAOYSA-N
XLogP3.11
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 53.11
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

[5-(4-chloro-3-pyridinyl)-1H-indazol-3-yl]thiourea
CID 87418767
2-[5-(3-chloro-2-pyridinyl)-7-(1-methylpyrazol-4-yl)-2H-indazol-3-yl]ethanethioamide
CID 58540675
2-(5-propyl-7-pyridin-3-yl-2H-indazol-3-yl)ethanethioamide
CID 58540990
2-(2H-pyrazolo[4,3-c]pyridin-3-yl)ethanol
CID 84651545
2-(5-chloro-2H-indazol-3-yl)ethanamine
CID 55254326
1-(2H-pyrazolo[4,3-c]pyridin-3-yl)propan-2-one
CID 84655161
2H-pyrazolo[4,3-c]pyridin-3-ylmethanamine
CID 76847172
2-chloro-4-(4-chloro-3-pyridinyl)-6-(5-chloro-3-pyridinyl)pyridine
CID 90690382
3-chloropyridine-4-carbothioamide
CID 82668449
4-[3-(2-phenylethyl)-2H-indazol-5-yl]quinoline
CID 20580711
4-chloro-3-(2,4,6-trichlorophenyl)pyridine
CID 134636075
2-(5-methoxy-2H-indazol-3-yl)acetamide
CID 76846209

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-3-pyridinyl)-2H-indazol-3-yl]ethanethioamide?
The IUPAC name of 2-[5-(4-chloro-3-pyridinyl)-2H-indazol-3-yl]ethanethioamide (CID 58540988) is 2-[5-(4-chloro-3-pyridinyl)-2H-indazol-3-yl]ethanethioamide.
What is the SMILES notation for 2-[5-(4-chloro-3-pyridinyl)-2H-indazol-3-yl]ethanethioamide?
The canonical SMILES for 2-[5-(4-chloro-3-pyridinyl)-2H-indazol-3-yl]ethanethioamide is NC(=S)Cc1[nH]nc2ccc(-c3cnccc3Cl)cc12.
What is the InChIKey of 2-[5-(4-chloro-3-pyridinyl)-2H-indazol-3-yl]ethanethioamide?
The InChIKey is JXQUKQOOITWLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4S/c15-11-3-4-17-7-10(11)8-1-2-12-9(5-8)13(19-18-12)6-14(16)20/h1-5,7H,6H2,(H2,16,20)(H,18,19).
What are the key properties of 2-[5-(4-chloro-3-pyridinyl)-2H-indazol-3-yl]ethanethioamide?
2-[5-(4-chloro-3-pyridinyl)-2H-indazol-3-yl]ethanethioamide has a molecular weight of 302.79 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-3-pyridinyl)-2H-indazol-3-yl]ethanethioamide is sourced from PubChem (CID 58540988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).