2-carbamothioyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylbutanamide

C11H17N3OS2 — CID 113270546

IUPAC2-carbamothioyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1nc(C)c(C)s1)C(N)=S
InChIInChI=1S/C11H17N3OS2/c1-5-11(4,8(12)16)9(15)14-10-13-6(2)7(3)17-10/h5H2,1-4H3,(H2,12,16)(H,13,14,15)
InChIKeyVWIIVDXYQCHHCJ-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.40
Rot. Bonds4

About 2-carbamothioyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylbutanamide

2-carbamothioyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylbutanamide (PubChem CID 113270546) has the molecular formula C11H17N3OS2 and a molecular weight of 271.41 g/mol. Its IUPAC name is 2-carbamothioyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylbutanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylbutanamide
PubChem CID113270546
Molecular FormulaC11H17N3OS2
Molecular Weight271.41 g/mol
Exact Mass271.08
IUPAC Name2-carbamothioyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1nc(C)c(C)s1)C(N)=S
InChIInChI=1S/C11H17N3OS2/c1-5-11(4,8(12)16)9(15)14-10-13-6(2)7(3)17-10/h5H2,1-4H3,(H2,12,16)(H,13,14,15)
InChIKeyVWIIVDXYQCHHCJ-UHFFFAOYSA-N
XLogP2.40
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-carbamothioyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylbutanamide?
The IUPAC name of 2-carbamothioyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylbutanamide (CID 113270546) is 2-carbamothioyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylbutanamide.
What is the SMILES notation for 2-carbamothioyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylbutanamide?
The canonical SMILES for 2-carbamothioyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylbutanamide is CCC(C)(C(=O)Nc1nc(C)c(C)s1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylbutanamide?
The InChIKey is VWIIVDXYQCHHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS2/c1-5-11(4,8(12)16)9(15)14-10-13-6(2)7(3)17-10/h5H2,1-4H3,(H2,12,16)(H,13,14,15).
What are the key properties of 2-carbamothioyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylbutanamide?
2-carbamothioyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylbutanamide has a molecular weight of 271.41 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylbutanamide is sourced from PubChem (CID 113270546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).