4-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide

C11H15N3O3S2 — CID 106381464

IUPAC4-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide
SMILESNC(=S)C1(C(=O)NCc2csc(=O)[nH]2)CCOCC1
InChIInChI=1S/C11H15N3O3S2/c12-8(18)11(1-3-17-4-2-11)9(15)13-5-7-6-19-10(16)14-7/h6H,1-5H2,(H2,12,18)(H,13,15)(H,14,16)
InChIKeySUJUPGZJMKBUHO-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.14
Rot. Bonds4

About 4-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide

4-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide (PubChem CID 106381464) has the molecular formula C11H15N3O3S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide
PubChem CID106381464
Molecular FormulaC11H15N3O3S2
Molecular Weight301.39 g/mol
Exact Mass301.06
IUPAC Name4-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide
SMILESNC(=S)C1(C(=O)NCc2csc(=O)[nH]2)CCOCC1
InChIInChI=1S/C11H15N3O3S2/c12-8(18)11(1-3-17-4-2-11)9(15)13-5-7-6-19-10(16)14-7/h6H,1-5H2,(H2,12,18)(H,13,15)(H,14,16)
InChIKeySUJUPGZJMKBUHO-UHFFFAOYSA-N
XLogP0.14
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.14
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-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide?
The IUPAC name of 4-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide (CID 106381464) is 4-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide?
The canonical SMILES for 4-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide is NC(=S)C1(C(=O)NCc2csc(=O)[nH]2)CCOCC1.
What is the InChIKey of 4-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide?
The InChIKey is SUJUPGZJMKBUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S2/c12-8(18)11(1-3-17-4-2-11)9(15)13-5-7-6-19-10(16)14-7/h6H,1-5H2,(H2,12,18)(H,13,15)(H,14,16).
What are the key properties of 4-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide?
4-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 106381464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).