methyl 2-[(3-carbamothioylpyrazin-2-yl)amino]propanoate

C9H12N4O2S — CID 62683776

IUPACmethyl 2-[(3-carbamothioylpyrazin-2-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1nccnc1C(N)=S
InChIInChI=1S/C9H12N4O2S/c1-5(9(14)15-2)13-8-6(7(10)16)11-3-4-12-8/h3-5H,1-2H3,(H2,10,16)(H,12,13)
InChIKeyKOTXZWXYYBYKMV-UHFFFAOYSA-N
MW240.29 g/mol
LogP0.08
Rot. Bonds4

About methyl 2-[(3-carbamothioylpyrazin-2-yl)amino]propanoate

methyl 2-[(3-carbamothioylpyrazin-2-yl)amino]propanoate (PubChem CID 62683776) has the molecular formula C9H12N4O2S and a molecular weight of 240.29 g/mol. Its IUPAC name is methyl 2-[(3-carbamothioylpyrazin-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-carbamothioylpyrazin-2-yl)amino]propanoate
PubChem CID62683776
Molecular FormulaC9H12N4O2S
Molecular Weight240.29 g/mol
Exact Mass240.07
IUPAC Namemethyl 2-[(3-carbamothioylpyrazin-2-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1nccnc1C(N)=S
InChIInChI=1S/C9H12N4O2S/c1-5(9(14)15-2)13-8-6(7(10)16)11-3-4-12-8/h3-5H,1-2H3,(H2,10,16)(H,12,13)
InChIKeyKOTXZWXYYBYKMV-UHFFFAOYSA-N
XLogP0.08
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(6-Amino-5-carbamimidoylpyrazin-2-yl)amino]acetic acid
CID 70683232
Pteridine, 2-ethoxycarbonyl-1,2,3,4-tetrahydro-
CID 171384808
3-[2-(2,2,2-Trifluoroethoxy)ethylamino]pyrazine-2-carbothioamide
CID 55260506
5-[2-(2,2,2-Trifluoroethoxy)ethylamino]pyrazine-2-carbothioamide
CID 64272902
5-[2-(2,2-Difluoroethoxy)ethylamino]pyrazine-2-carbothioamide
CID 105913062
3-[2-(2,2-Difluoroethoxy)ethylamino]pyrazine-2-carbothioamide
CID 114127808
Methyl [(3-cyanopyrazinyl)amino]acetate
CID 13300861
Methyl 2-[(3-aminopyrazin-2-yl)methylamino]acetate
CID 123921577
Ethyl 2-[(3-bromo-5-methylpyrazin-2-yl)amino]propanoate
CID 126746279
CID 156741031
CID 156741031
Butyl 2-amino-2-[(6-methylpyrazin-2-yl)amino]butanoate
CID 169795052
2-[(3-carbamothioylpyrazin-2-yl)amino]-N-cyclopropylacetamide
CID 55102801

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-carbamothioylpyrazin-2-yl)amino]propanoate?
The IUPAC name of methyl 2-[(3-carbamothioylpyrazin-2-yl)amino]propanoate (CID 62683776) is methyl 2-[(3-carbamothioylpyrazin-2-yl)amino]propanoate.
What is the SMILES notation for methyl 2-[(3-carbamothioylpyrazin-2-yl)amino]propanoate?
The canonical SMILES for methyl 2-[(3-carbamothioylpyrazin-2-yl)amino]propanoate is COC(=O)C(C)Nc1nccnc1C(N)=S.
What is the InChIKey of methyl 2-[(3-carbamothioylpyrazin-2-yl)amino]propanoate?
The InChIKey is KOTXZWXYYBYKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S/c1-5(9(14)15-2)13-8-6(7(10)16)11-3-4-12-8/h3-5H,1-2H3,(H2,10,16)(H,12,13).
What are the key properties of methyl 2-[(3-carbamothioylpyrazin-2-yl)amino]propanoate?
methyl 2-[(3-carbamothioylpyrazin-2-yl)amino]propanoate has a molecular weight of 240.29 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-carbamothioylpyrazin-2-yl)amino]propanoate is sourced from PubChem (CID 62683776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).