5-carbamothioyl-3-(propylamino)pyrazine-2-carboxamide

C9H13N5OS — CID 3001378

IUPAC5-carbamothioyl-3-(propylamino)pyrazine-2-carboxamide
SMILESCCCNc1nc(C(N)=S)cnc1C(N)=O
InChIInChI=1S/C9H13N5OS/c1-2-3-12-9-6(7(10)15)13-4-5(14-9)8(11)16/h4H,2-3H2,1H3,(H2,10,15)(H2,11,16)(H,12,14)
InChIKeyWGZZSCOAFHYCCN-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.03
Rot. Bonds5

About 5-carbamothioyl-3-(propylamino)pyrazine-2-carboxamide

5-carbamothioyl-3-(propylamino)pyrazine-2-carboxamide (PubChem CID 3001378) has the molecular formula C9H13N5OS and a molecular weight of 239.30 g/mol. Its IUPAC name is 5-carbamothioyl-3-(propylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-carbamothioyl-3-(propylamino)pyrazine-2-carboxamide
PubChem CID3001378
Molecular FormulaC9H13N5OS
Molecular Weight239.30 g/mol
Exact Mass239.08
IUPAC Name5-carbamothioyl-3-(propylamino)pyrazine-2-carboxamide
SMILESCCCNc1nc(C(N)=S)cnc1C(N)=O
InChIInChI=1S/C9H13N5OS/c1-2-3-12-9-6(7(10)15)13-4-5(14-9)8(11)16/h4H,2-3H2,1H3,(H2,10,15)(H2,11,16)(H,12,14)
InChIKeyWGZZSCOAFHYCCN-UHFFFAOYSA-N
XLogP0.03
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.03
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

Pterin
CID 135398660
4(1H)-Pteridinone, 2-amino-6-methyl-
CID 135416532
Pteridin-4-ol
CID 135460266
Aminopyrazine carboxamide
CID 280292
n-(6-Formyl-4-oxo-1,4-dihydropteridin-2-yl)acetamide
CID 135447887
2-(Ethylsulfanyl)pteridin-4(1h)-one
CID 135518616
2-Mercaptopteridin-4-ol
CID 919948
6-methyl-2-pivaloylamino-4(3H)-pteridinone
CID 135423678
2-amino-6-hex-1-ynyl-3H-pteridin-4-one
CID 135925131
3-Methyl-2-(methylamino)pteridin-4-one
CID 127048051
3,5-diamino-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride
CID 57394424
7-Methylpterin
CID 135431315

Frequently Asked Questions

What is the IUPAC name of 5-carbamothioyl-3-(propylamino)pyrazine-2-carboxamide?
The IUPAC name of 5-carbamothioyl-3-(propylamino)pyrazine-2-carboxamide (CID 3001378) is 5-carbamothioyl-3-(propylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 5-carbamothioyl-3-(propylamino)pyrazine-2-carboxamide?
The canonical SMILES for 5-carbamothioyl-3-(propylamino)pyrazine-2-carboxamide is CCCNc1nc(C(N)=S)cnc1C(N)=O.
What is the InChIKey of 5-carbamothioyl-3-(propylamino)pyrazine-2-carboxamide?
The InChIKey is WGZZSCOAFHYCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5OS/c1-2-3-12-9-6(7(10)15)13-4-5(14-9)8(11)16/h4H,2-3H2,1H3,(H2,10,15)(H2,11,16)(H,12,14).
What are the key properties of 5-carbamothioyl-3-(propylamino)pyrazine-2-carboxamide?
5-carbamothioyl-3-(propylamino)pyrazine-2-carboxamide has a molecular weight of 239.30 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamothioyl-3-(propylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 3001378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).