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

C12H19N3OS2 — CID 15280156

IUPACN-(4-carbamothioyl-3-propan-2-yl-1,2-thiazol-5-yl)-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1snc(C(C)C)c1C(N)=S
InChIInChI=1S/C12H19N3OS2/c1-5-7(4)11(16)14-12-8(10(13)17)9(6(2)3)15-18-12/h6-7H,5H2,1-4H3,(H2,13,17)(H,14,16)
InChIKeyBJBSSHPZCXMCKO-UHFFFAOYSA-N
MW285.44 g/mol
LogP2.89
Rot. Bonds5

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

N-(4-carbamothioyl-3-propan-2-yl-1,2-thiazol-5-yl)-2-methylbutanamide (PubChem CID 15280156) has the molecular formula C12H19N3OS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is N-(4-carbamothioyl-3-propan-2-yl-1,2-thiazol-5-yl)-2-methylbutanamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-3-propan-2-yl-1,2-thiazol-5-yl)-2-methylbutanamide
PubChem CID15280156
Molecular FormulaC12H19N3OS2
Molecular Weight285.44 g/mol
Exact Mass285.10
IUPAC NameN-(4-carbamothioyl-3-propan-2-yl-1,2-thiazol-5-yl)-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1snc(C(C)C)c1C(N)=S
InChIInChI=1S/C12H19N3OS2/c1-5-7(4)11(16)14-12-8(10(13)17)9(6(2)3)15-18-12/h6-7H,5H2,1-4H3,(H2,13,17)(H,14,16)
InChIKeyBJBSSHPZCXMCKO-UHFFFAOYSA-N
XLogP2.89
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 52.89
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 N-(4-carbamothioyl-3-propan-2-yl-1,2-thiazol-5-yl)-2-methylbutanamide?
The IUPAC name of N-(4-carbamothioyl-3-propan-2-yl-1,2-thiazol-5-yl)-2-methylbutanamide (CID 15280156) is N-(4-carbamothioyl-3-propan-2-yl-1,2-thiazol-5-yl)-2-methylbutanamide.
What is the SMILES notation for N-(4-carbamothioyl-3-propan-2-yl-1,2-thiazol-5-yl)-2-methylbutanamide?
The canonical SMILES for N-(4-carbamothioyl-3-propan-2-yl-1,2-thiazol-5-yl)-2-methylbutanamide is CCC(C)C(=O)Nc1snc(C(C)C)c1C(N)=S.
What is the InChIKey of N-(4-carbamothioyl-3-propan-2-yl-1,2-thiazol-5-yl)-2-methylbutanamide?
The InChIKey is BJBSSHPZCXMCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS2/c1-5-7(4)11(16)14-12-8(10(13)17)9(6(2)3)15-18-12/h6-7H,5H2,1-4H3,(H2,13,17)(H,14,16).
What are the key properties of N-(4-carbamothioyl-3-propan-2-yl-1,2-thiazol-5-yl)-2-methylbutanamide?
N-(4-carbamothioyl-3-propan-2-yl-1,2-thiazol-5-yl)-2-methylbutanamide has a molecular weight of 285.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-3-propan-2-yl-1,2-thiazol-5-yl)-2-methylbutanamide is sourced from PubChem (CID 15280156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).