4-carbamothioyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide

C11H17N5O2S — CID 64529394

IUPAC4-carbamothioyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide
SMILESNC(=S)C1(C(=O)NCCc2ncn[nH]2)CCOCC1
InChIInChI=1S/C11H17N5O2S/c12-9(19)11(2-5-18-6-3-11)10(17)13-4-1-8-14-7-15-16-8/h7H,1-6H2,(H2,12,19)(H,13,17)(H,14,15,16)
InChIKeyJEJYXAJLSNJJCN-UHFFFAOYSA-N
MW283.36 g/mol
LogP-0.45
Rot. Bonds5

About 4-carbamothioyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide

4-carbamothioyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide (PubChem CID 64529394) has the molecular formula C11H17N5O2S and a molecular weight of 283.36 g/mol. Its IUPAC name is 4-carbamothioyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-carbamothioyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide
PubChem CID64529394
Molecular FormulaC11H17N5O2S
Molecular Weight283.36 g/mol
Exact Mass283.11
IUPAC Name4-carbamothioyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide
SMILESNC(=S)C1(C(=O)NCCc2ncn[nH]2)CCOCC1
InChIInChI=1S/C11H17N5O2S/c12-9(19)11(2-5-18-6-3-11)10(17)13-4-1-8-14-7-15-16-8/h7H,1-6H2,(H2,12,19)(H,13,17)(H,14,15,16)
InChIKeyJEJYXAJLSNJJCN-UHFFFAOYSA-N
XLogP-0.45
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-carbamothioyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide (CID 64529394) is 4-carbamothioyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-carbamothioyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-carbamothioyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide is NC(=S)C1(C(=O)NCCc2ncn[nH]2)CCOCC1.
What is the InChIKey of 4-carbamothioyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide?
The InChIKey is JEJYXAJLSNJJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2S/c12-9(19)11(2-5-18-6-3-11)10(17)13-4-1-8-14-7-15-16-8/h7H,1-6H2,(H2,12,19)(H,13,17)(H,14,15,16).
What are the key properties of 4-carbamothioyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide?
4-carbamothioyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide has a molecular weight of 283.36 g/mol, XLogP of -0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 64529394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).