N-[4-[(3-carbamothioylpyrazin-2-yl)amino]phenyl]acetamide

C13H13N5OS — CID 62683421

IUPACN-[4-[(3-carbamothioylpyrazin-2-yl)amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nccnc2C(N)=S)cc1
InChIInChI=1S/C13H13N5OS/c1-8(19)17-9-2-4-10(5-3-9)18-13-11(12(14)20)15-6-7-16-13/h2-7H,1H3,(H2,14,20)(H,16,18)(H,17,19)
InChIKeyZBTPDCVNQNDKMX-UHFFFAOYSA-N
MW287.35 g/mol
LogP1.81
Rot. Bonds4

About N-[4-[(3-carbamothioylpyrazin-2-yl)amino]phenyl]acetamide

N-[4-[(3-carbamothioylpyrazin-2-yl)amino]phenyl]acetamide (PubChem CID 62683421) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is N-[4-[(3-carbamothioylpyrazin-2-yl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3-carbamothioylpyrazin-2-yl)amino]phenyl]acetamide
PubChem CID62683421
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC NameN-[4-[(3-carbamothioylpyrazin-2-yl)amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nccnc2C(N)=S)cc1
InChIInChI=1S/C13H13N5OS/c1-8(19)17-9-2-4-10(5-3-9)18-13-11(12(14)20)15-6-7-16-13/h2-7H,1H3,(H2,14,20)(H,16,18)(H,17,19)
InChIKeyZBTPDCVNQNDKMX-UHFFFAOYSA-N
XLogP1.81
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 51.81
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

4-[(3-carbamothioylpyrazin-2-yl)amino]benzamide
CID 55103040
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
N-[4-[(5-carbamothioyl-2-pyridinyl)amino]phenyl]acetamide
CID 24705827
3-(3,4-dichloroanilino)pyrazine-2-carboxamide
CID 122372729
3-(4-bromo-3-methoxyanilino)pyrazine-2-carbothioamide
CID 82867417
N-[4-(pyrimidin-2-ylamino)phenyl]acetamide
CID 123760459
3-(4-fluoroanilino)pyrazine-2-carboxylic acid
CID 117102487
3-[(2-methyl-3-pyridinyl)amino]pyrazine-2-carbothioamide
CID 79043986
methyl 2-[(3-carbamothioylpyrazin-2-yl)amino]propanoate
CID 62683776
N-[4-[[4,6-bis(4-acetamidoanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 11763127

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-carbamothioylpyrazin-2-yl)amino]phenyl]acetamide?
The IUPAC name of N-[4-[(3-carbamothioylpyrazin-2-yl)amino]phenyl]acetamide (CID 62683421) is N-[4-[(3-carbamothioylpyrazin-2-yl)amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[(3-carbamothioylpyrazin-2-yl)amino]phenyl]acetamide?
The canonical SMILES for N-[4-[(3-carbamothioylpyrazin-2-yl)amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nccnc2C(N)=S)cc1.
What is the InChIKey of N-[4-[(3-carbamothioylpyrazin-2-yl)amino]phenyl]acetamide?
The InChIKey is ZBTPDCVNQNDKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-8(19)17-9-2-4-10(5-3-9)18-13-11(12(14)20)15-6-7-16-13/h2-7H,1H3,(H2,14,20)(H,16,18)(H,17,19).
What are the key properties of N-[4-[(3-carbamothioylpyrazin-2-yl)amino]phenyl]acetamide?
N-[4-[(3-carbamothioylpyrazin-2-yl)amino]phenyl]acetamide has a molecular weight of 287.35 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-carbamothioylpyrazin-2-yl)amino]phenyl]acetamide is sourced from PubChem (CID 62683421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).