3-amino-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-sulfanylidenepropanamide

C9H13N3O2S2 — CID 106381454

IUPAC3-amino-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-sulfanylidenepropanamide
SMILESCC(C)(C(=O)NCc1csc(=O)[nH]1)C(N)=S
InChIInChI=1S/C9H13N3O2S2/c1-9(2,6(10)15)7(13)11-3-5-4-16-8(14)12-5/h4H,3H2,1-2H3,(H2,10,15)(H,11,13)(H,12,14)
InChIKeyVVSGOEADYTUXPB-UHFFFAOYSA-N
MW259.36 g/mol
LogP0.36
Rot. Bonds4

About 3-amino-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-sulfanylidenepropanamide

3-amino-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-sulfanylidenepropanamide (PubChem CID 106381454) has the molecular formula C9H13N3O2S2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 3-amino-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-sulfanylidenepropanamide
PubChem CID106381454
Molecular FormulaC9H13N3O2S2
Molecular Weight259.36 g/mol
Exact Mass259.04
IUPAC Name3-amino-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-sulfanylidenepropanamide
SMILESCC(C)(C(=O)NCc1csc(=O)[nH]1)C(N)=S
InChIInChI=1S/C9H13N3O2S2/c1-9(2,6(10)15)7(13)11-3-5-4-16-8(14)12-5/h4H,3H2,1-2H3,(H2,10,15)(H,11,13)(H,12,14)
InChIKeyVVSGOEADYTUXPB-UHFFFAOYSA-N
XLogP0.36
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-carbamothioyl-2-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide
CID 106381468
N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propanamide
CID 103775054
2-methyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylbutanoic acid
CID 106379532
(2S)-2-amino-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide
CID 106381235
4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 106381505
2-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-2-piperidin-3-ylpropanamide
CID 106381229
2,2,3-trimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
CID 106382833
ethyl 3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]butanoate
CID 106383119
3-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106381453
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide
CID 114181747
2-(4-carbamothioylphenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
CID 106381452
4,4-dimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 106382771

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-sulfanylidenepropanamide (CID 106381454) is 3-amino-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-sulfanylidenepropanamide is CC(C)(C(=O)NCc1csc(=O)[nH]1)C(N)=S.
What is the InChIKey of 3-amino-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-sulfanylidenepropanamide?
The InChIKey is VVSGOEADYTUXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S2/c1-9(2,6(10)15)7(13)11-3-5-4-16-8(14)12-5/h4H,3H2,1-2H3,(H2,10,15)(H,11,13)(H,12,14).
What are the key properties of 3-amino-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-sulfanylidenepropanamide?
3-amino-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-sulfanylidenepropanamide has a molecular weight of 259.36 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-sulfanylidenepropanamide is sourced from PubChem (CID 106381454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).