4-[(3-carbamothioylpyrazin-2-yl)amino]benzamide

C12H11N5OS — CID 55103040

IUPAC4-[(3-carbamothioylpyrazin-2-yl)amino]benzamide
SMILESNC(=O)c1ccc(Nc2nccnc2C(N)=S)cc1
InChIInChI=1S/C12H11N5OS/c13-10(18)7-1-3-8(4-2-7)17-12-9(11(14)19)15-5-6-16-12/h1-6H,(H2,13,18)(H2,14,19)(H,16,17)
InChIKeyFGOIOABQZAUNRZ-UHFFFAOYSA-N
MW273.32 g/mol
LogP0.95
Rot. Bonds4

About 4-[(3-carbamothioylpyrazin-2-yl)amino]benzamide

4-[(3-carbamothioylpyrazin-2-yl)amino]benzamide (PubChem CID 55103040) has the molecular formula C12H11N5OS and a molecular weight of 273.32 g/mol. Its IUPAC name is 4-[(3-carbamothioylpyrazin-2-yl)amino]benzamide.

Molecular Properties

Compound Name4-[(3-carbamothioylpyrazin-2-yl)amino]benzamide
PubChem CID55103040
Molecular FormulaC12H11N5OS
Molecular Weight273.32 g/mol
Exact Mass273.07
IUPAC Name4-[(3-carbamothioylpyrazin-2-yl)amino]benzamide
SMILESNC(=O)c1ccc(Nc2nccnc2C(N)=S)cc1
InChIInChI=1S/C12H11N5OS/c13-10(18)7-1-3-8(4-2-7)17-12-9(11(14)19)15-5-6-16-12/h1-6H,(H2,13,18)(H2,14,19)(H,16,17)
InChIKeyFGOIOABQZAUNRZ-UHFFFAOYSA-N
XLogP0.95
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 50.95
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

N-[4-[(3-carbamothioylpyrazin-2-yl)amino]phenyl]acetamide
CID 62683421
3-(4-chloroanilino)pyrazine-2-carbothioamide
CID 62685629
3-[4-(dimethylamino)anilino]pyrazine-2-carbothioamide
CID 55102849
3-(4-propan-2-yloxyanilino)pyrazine-2-carbothioamide
CID 62684953
3-(3-methylanilino)pyrazine-2-carbothioamide
CID 55103328
3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide
CID 144857846
3-(3,4-dichloroanilino)pyrazine-2-carboxamide
CID 122372729
3-(3-bromoanilino)pyrazine-2-carboxamide
CID 122372728
3-(4-bromo-3-methoxyanilino)pyrazine-2-carbothioamide
CID 82867417
3-(4-fluoroanilino)pyrazine-2-carboxylic acid
CID 117102487
3-[(5-methyl-3-pyridinyl)amino]pyrazine-2-carbothioamide
CID 107585622
4-[(5-amino-3-bromo-2-pyridinyl)amino]benzamide
CID 93208845

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carbamothioylpyrazin-2-yl)amino]benzamide?
The IUPAC name of 4-[(3-carbamothioylpyrazin-2-yl)amino]benzamide (CID 55103040) is 4-[(3-carbamothioylpyrazin-2-yl)amino]benzamide.
What is the SMILES notation for 4-[(3-carbamothioylpyrazin-2-yl)amino]benzamide?
The canonical SMILES for 4-[(3-carbamothioylpyrazin-2-yl)amino]benzamide is NC(=O)c1ccc(Nc2nccnc2C(N)=S)cc1.
What is the InChIKey of 4-[(3-carbamothioylpyrazin-2-yl)amino]benzamide?
The InChIKey is FGOIOABQZAUNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS/c13-10(18)7-1-3-8(4-2-7)17-12-9(11(14)19)15-5-6-16-12/h1-6H,(H2,13,18)(H2,14,19)(H,16,17).
What are the key properties of 4-[(3-carbamothioylpyrazin-2-yl)amino]benzamide?
4-[(3-carbamothioylpyrazin-2-yl)amino]benzamide has a molecular weight of 273.32 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carbamothioylpyrazin-2-yl)amino]benzamide is sourced from PubChem (CID 55103040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).