2-carbamothioyl-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide

C12H19N3OS2 — CID 113270600

IUPAC2-carbamothioyl-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
SMILESCCC(C)(C(=O)N(C)Cc1csc(C)n1)C(N)=S
InChIInChI=1S/C12H19N3OS2/c1-5-12(3,10(13)17)11(16)15(4)6-9-7-18-8(2)14-9/h7H,5-6H2,1-4H3,(H2,13,17)
InChIKeyJCNINMPNPDVDCH-UHFFFAOYSA-N
MW285.44 g/mol
LogP2.11
Rot. Bonds5

About 2-carbamothioyl-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide

2-carbamothioyl-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide (PubChem CID 113270600) has the molecular formula C12H19N3OS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is 2-carbamothioyl-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide.

Molecular Properties

Compound Name2-carbamothioyl-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
PubChem CID113270600
Molecular FormulaC12H19N3OS2
Molecular Weight285.44 g/mol
Exact Mass285.10
IUPAC Name2-carbamothioyl-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
SMILESCCC(C)(C(=O)N(C)Cc1csc(C)n1)C(N)=S
InChIInChI=1S/C12H19N3OS2/c1-5-12(3,10(13)17)11(16)15(4)6-9-7-18-8(2)14-9/h7H,5-6H2,1-4H3,(H2,13,17)
InChIKeyJCNINMPNPDVDCH-UHFFFAOYSA-N
XLogP2.11
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 42609218
N,2,2-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanimidamide
CID 63177175
2-(diethylamino)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 86855478
5-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80614966
2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
CID 76923800
3-amino-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide;dihydrochloride
CID 120502763
1-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]pentan-2-one
CID 62044439
1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]hydrazine
CID 89029484
2-[(Z)-N'-hydroxycarbamimidoyl]-N,2-dimethyl-N-[(6-methyl-2-pyridinyl)methyl]butanamide
CID 114293119
(2R)-4-amino-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid
CID 107827210
1-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119841638
2-hydroxy-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 47442970

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide?
The IUPAC name of 2-carbamothioyl-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide (CID 113270600) is 2-carbamothioyl-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide.
What is the SMILES notation for 2-carbamothioyl-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide?
The canonical SMILES for 2-carbamothioyl-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide is CCC(C)(C(=O)N(C)Cc1csc(C)n1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide?
The InChIKey is JCNINMPNPDVDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS2/c1-5-12(3,10(13)17)11(16)15(4)6-9-7-18-8(2)14-9/h7H,5-6H2,1-4H3,(H2,13,17).
What are the key properties of 2-carbamothioyl-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide?
2-carbamothioyl-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide has a molecular weight of 285.44 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide is sourced from PubChem (CID 113270600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).