3-(butylamino)-5-carbamothioylpyrazine-2-carboxamide

C10H15N5OS — CID 3001179

IUPAC3-(butylamino)-5-carbamothioylpyrazine-2-carboxamide
SMILESCCCCNc1nc(C(N)=S)cnc1C(N)=O
InChIInChI=1S/C10H15N5OS/c1-2-3-4-13-10-7(8(11)16)14-5-6(15-10)9(12)17/h5H,2-4H2,1H3,(H2,11,16)(H2,12,17)(H,13,15)
InChIKeyURCMTOJZNUKQGQ-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.42
Rot. Bonds6

About 3-(butylamino)-5-carbamothioylpyrazine-2-carboxamide

3-(butylamino)-5-carbamothioylpyrazine-2-carboxamide (PubChem CID 3001179) has the molecular formula C10H15N5OS and a molecular weight of 253.33 g/mol. Its IUPAC name is 3-(butylamino)-5-carbamothioylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-(butylamino)-5-carbamothioylpyrazine-2-carboxamide
PubChem CID3001179
Molecular FormulaC10H15N5OS
Molecular Weight253.33 g/mol
Exact Mass253.10
IUPAC Name3-(butylamino)-5-carbamothioylpyrazine-2-carboxamide
SMILESCCCCNc1nc(C(N)=S)cnc1C(N)=O
InChIInChI=1S/C10H15N5OS/c1-2-3-4-13-10-7(8(11)16)14-5-6(15-10)9(12)17/h5H,2-4H2,1H3,(H2,11,16)(H2,12,17)(H,13,15)
InChIKeyURCMTOJZNUKQGQ-UHFFFAOYSA-N
XLogP0.42
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
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
Dimethylpterin
CID 135443570

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-5-carbamothioylpyrazine-2-carboxamide?
The IUPAC name of 3-(butylamino)-5-carbamothioylpyrazine-2-carboxamide (CID 3001179) is 3-(butylamino)-5-carbamothioylpyrazine-2-carboxamide.
What is the SMILES notation for 3-(butylamino)-5-carbamothioylpyrazine-2-carboxamide?
The canonical SMILES for 3-(butylamino)-5-carbamothioylpyrazine-2-carboxamide is CCCCNc1nc(C(N)=S)cnc1C(N)=O.
What is the InChIKey of 3-(butylamino)-5-carbamothioylpyrazine-2-carboxamide?
The InChIKey is URCMTOJZNUKQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5OS/c1-2-3-4-13-10-7(8(11)16)14-5-6(15-10)9(12)17/h5H,2-4H2,1H3,(H2,11,16)(H2,12,17)(H,13,15).
What are the key properties of 3-(butylamino)-5-carbamothioylpyrazine-2-carboxamide?
3-(butylamino)-5-carbamothioylpyrazine-2-carboxamide has a molecular weight of 253.33 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-5-carbamothioylpyrazine-2-carboxamide is sourced from PubChem (CID 3001179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).