3-(4-chloroanilino)pyrazine-2-carbothioamide

C11H9ClN4S — CID 62685629

IUPAC3-(4-chloroanilino)pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1Nc1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN4S/c12-7-1-3-8(4-2-7)16-11-9(10(13)17)14-5-6-15-11/h1-6H,(H2,13,17)(H,15,16)
InChIKeyVWOGYBNNJAWATO-UHFFFAOYSA-N
MW264.74 g/mol
LogP2.51
Rot. Bonds3

About 3-(4-chloroanilino)pyrazine-2-carbothioamide

3-(4-chloroanilino)pyrazine-2-carbothioamide (PubChem CID 62685629) has the molecular formula C11H9ClN4S and a molecular weight of 264.74 g/mol. Its IUPAC name is 3-(4-chloroanilino)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-(4-chloroanilino)pyrazine-2-carbothioamide
PubChem CID62685629
Molecular FormulaC11H9ClN4S
Molecular Weight264.74 g/mol
Exact Mass264.02
IUPAC Name3-(4-chloroanilino)pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1Nc1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN4S/c12-7-1-3-8(4-2-7)16-11-9(10(13)17)14-5-6-15-11/h1-6H,(H2,13,17)(H,15,16)
InChIKeyVWOGYBNNJAWATO-UHFFFAOYSA-N
XLogP2.51
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.74
LogP ≤ 52.51
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

4-[(3-carbamothioylpyrazin-2-yl)amino]benzamide
CID 55103040
N-[4-[(3-carbamothioylpyrazin-2-yl)amino]phenyl]acetamide
CID 62683421
3-[4-(dimethylamino)anilino]pyrazine-2-carbothioamide
CID 55102849
3-(4-propan-2-yloxyanilino)pyrazine-2-carbothioamide
CID 62684953
3-[1-(4-chlorophenyl)ethylamino]pyrazine-2-carbothioamide
CID 62684452
3-(3-methylanilino)pyrazine-2-carbothioamide
CID 55103328
3-(4-bromo-3-methoxyanilino)pyrazine-2-carbothioamide
CID 82867417
3-(3,4-dichloroanilino)pyrazine-2-carboxamide
CID 122372729
3-[(5-methyl-3-pyridinyl)amino]pyrazine-2-carbothioamide
CID 107585622
3-(2,3-difluoroanilino)pyrazine-2-carbothioamide
CID 62683263
3-[2-fluoro-5-(trifluoromethyl)anilino]pyrazine-2-carbothioamide
CID 63037725
3-[(3-chloro-4-fluorophenyl)methylamino]pyrazine-2-carbothioamide
CID 62683624

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)pyrazine-2-carbothioamide?
The IUPAC name of 3-(4-chloroanilino)pyrazine-2-carbothioamide (CID 62685629) is 3-(4-chloroanilino)pyrazine-2-carbothioamide.
What is the SMILES notation for 3-(4-chloroanilino)pyrazine-2-carbothioamide?
The canonical SMILES for 3-(4-chloroanilino)pyrazine-2-carbothioamide is NC(=S)c1nccnc1Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chloroanilino)pyrazine-2-carbothioamide?
The InChIKey is VWOGYBNNJAWATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4S/c12-7-1-3-8(4-2-7)16-11-9(10(13)17)14-5-6-15-11/h1-6H,(H2,13,17)(H,15,16).
What are the key properties of 3-(4-chloroanilino)pyrazine-2-carbothioamide?
3-(4-chloroanilino)pyrazine-2-carbothioamide has a molecular weight of 264.74 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)pyrazine-2-carbothioamide is sourced from PubChem (CID 62685629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).