4-carbamothioyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide

C12H19N5O2S — CID 62116994

IUPAC4-carbamothioyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide
SMILESCC(NC(=O)C1(C(N)=S)CCOCC1)c1nncn1C
InChIInChI=1S/C12H19N5O2S/c1-8(9-16-14-7-17(9)2)15-11(18)12(10(13)20)3-5-19-6-4-12/h7-8H,3-6H2,1-2H3,(H2,13,20)(H,15,18)
InChIKeyKXZIULLDWTZBRA-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.08
Rot. Bonds4

About 4-carbamothioyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide

4-carbamothioyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide (PubChem CID 62116994) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-carbamothioyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-carbamothioyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide
PubChem CID62116994
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC Name4-carbamothioyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide
SMILESCC(NC(=O)C1(C(N)=S)CCOCC1)c1nncn1C
InChIInChI=1S/C12H19N5O2S/c1-8(9-16-14-7-17(9)2)15-11(18)12(10(13)20)3-5-19-6-4-12/h7-8H,3-6H2,1-2H3,(H2,13,20)(H,15,18)
InChIKeyKXZIULLDWTZBRA-UHFFFAOYSA-N
XLogP0.08
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
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

1-(4-methyl-1,2,4-triazol-3-yl)ethylthiourea
CID 62116971
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide
CID 62117174
3-ethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 63139112
2-ethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 83071948
1-carbamothioyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide
CID 62116987
1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 95153196
3-ethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperidine-3-carboxamide
CID 63130828
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 60837807
2,2,2-trifluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63374666
1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 115585810
1-[(2S)-4-methyl-2-morpholin-4-ylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94030429
1-carbamothioyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutane-1-carboxamide
CID 80591373

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-carbamothioyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide (CID 62116994) is 4-carbamothioyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-carbamothioyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-carbamothioyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide is CC(NC(=O)C1(C(N)=S)CCOCC1)c1nncn1C.
What is the InChIKey of 4-carbamothioyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide?
The InChIKey is KXZIULLDWTZBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S/c1-8(9-16-14-7-17(9)2)15-11(18)12(10(13)20)3-5-19-6-4-12/h7-8H,3-6H2,1-2H3,(H2,13,20)(H,15,18).
What are the key properties of 4-carbamothioyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide?
4-carbamothioyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide has a molecular weight of 297.38 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 4-carbamothioyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 62116994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).