4-carbamothioyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide

C11H17N5O2S — CID 64518855

IUPAC4-carbamothioyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide
SMILESCN(Cc1ncn[nH]1)C(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C11H17N5O2S/c1-16(6-8-13-7-14-15-8)10(17)11(9(12)19)2-4-18-5-3-11/h7H,2-6H2,1H3,(H2,12,19)(H,13,14,15)
InChIKeyJARITESFPOWNCQ-UHFFFAOYSA-N
MW283.36 g/mol
LogP-0.15
Rot. Bonds4

About 4-carbamothioyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide

4-carbamothioyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide (PubChem CID 64518855) has the molecular formula C11H17N5O2S and a molecular weight of 283.36 g/mol. Its IUPAC name is 4-carbamothioyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-carbamothioyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide
PubChem CID64518855
Molecular FormulaC11H17N5O2S
Molecular Weight283.36 g/mol
Exact Mass283.11
IUPAC Name4-carbamothioyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide
SMILESCN(Cc1ncn[nH]1)C(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C11H17N5O2S/c1-16(6-8-13-7-14-15-8)10(17)11(9(12)19)2-4-18-5-3-11/h7H,2-6H2,1H3,(H2,12,19)(H,13,14,15)
InChIKeyJARITESFPOWNCQ-UHFFFAOYSA-N
XLogP-0.15
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
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-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide?
The IUPAC name of 4-carbamothioyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide (CID 64518855) is 4-carbamothioyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide.
What is the SMILES notation for 4-carbamothioyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide?
The canonical SMILES for 4-carbamothioyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide is CN(Cc1ncn[nH]1)C(=O)C1(C(N)=S)CCOCC1.
What is the InChIKey of 4-carbamothioyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide?
The InChIKey is JARITESFPOWNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2S/c1-16(6-8-13-7-14-15-8)10(17)11(9(12)19)2-4-18-5-3-11/h7H,2-6H2,1H3,(H2,12,19)(H,13,14,15).
What are the key properties of 4-carbamothioyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide?
4-carbamothioyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide has a molecular weight of 283.36 g/mol, XLogP of -0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide is sourced from PubChem (CID 64518855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).