N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2-(thian-4-yl)acetamide

C12H17N3O2S2 — CID 83136336

IUPACN-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2-(thian-4-yl)acetamide
SMILESCC(=NO)c1csc(NC(=O)CC2CCSCC2)n1
InChIInChI=1S/C12H17N3O2S2/c1-8(15-17)10-7-19-12(13-10)14-11(16)6-9-2-4-18-5-3-9/h7,9,17H,2-6H2,1H3,(H,13,14,16)
InChIKeyOOSZLQGHHVSNJV-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.81
Rot. Bonds4

About N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2-(thian-4-yl)acetamide

N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2-(thian-4-yl)acetamide (PubChem CID 83136336) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2-(thian-4-yl)acetamide
PubChem CID83136336
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC NameN-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2-(thian-4-yl)acetamide
SMILESCC(=NO)c1csc(NC(=O)CC2CCSCC2)n1
InChIInChI=1S/C12H17N3O2S2/c1-8(15-17)10-7-19-12(13-10)14-11(16)6-9-2-4-18-5-3-9/h7,9,17H,2-6H2,1H3,(H,13,14,16)
InChIKeyOOSZLQGHHVSNJV-UHFFFAOYSA-N
XLogP2.81
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyclopentyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]acetamide
CID 77047021
N-(4-acetyl-1,3-thiazol-2-yl)-2-cycloheptylacetamide
CID 115681438
N-(4-acetyl-1,3-thiazol-2-yl)-2-cyclohexylacetamide
CID 60717010
N-(4-acetyl-1,3-thiazol-2-yl)-2-(azetidin-3-yl)acetamide
CID 64612276
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-(oxan-2-yl)propanamide
CID 77046849
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 77115184
ethyl 2-[2-[[2-(thian-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 80710853
N-(4-acetyl-1,3-thiazol-2-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 79615397
1-butyl-3-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]urea
CID 77046976
1-cyclohexyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]methanesulfonamide
CID 77046918
N-(4-acetyl-1,3-thiazol-2-yl)-3-cyclohexylpropanamide
CID 24634046
3,5-dichloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77047033

Frequently Asked Questions

What is the IUPAC name of N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2-(thian-4-yl)acetamide?
The IUPAC name of N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2-(thian-4-yl)acetamide (CID 83136336) is N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2-(thian-4-yl)acetamide?
The canonical SMILES for N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2-(thian-4-yl)acetamide is CC(=NO)c1csc(NC(=O)CC2CCSCC2)n1.
What is the InChIKey of N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2-(thian-4-yl)acetamide?
The InChIKey is OOSZLQGHHVSNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2/c1-8(15-17)10-7-19-12(13-10)14-11(16)6-9-2-4-18-5-3-9/h7,9,17H,2-6H2,1H3,(H,13,14,16).
What are the key properties of N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2-(thian-4-yl)acetamide?
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2-(thian-4-yl)acetamide has a molecular weight of 299.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2-(thian-4-yl)acetamide is sourced from PubChem (CID 83136336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).