2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(1S)-1-thiophen-2-ylpropyl]acetamide

C13H16N2OS3 — CID 94194288

IUPAC2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(1S)-1-thiophen-2-ylpropyl]acetamide
SMILESCC[C@H](NC(=O)Cc1sc(=S)[nH]c1C)c1cccs1
InChIInChI=1S/C13H16N2OS3/c1-3-9(10-5-4-6-18-10)15-12(16)7-11-8(2)14-13(17)19-11/h4-6,9H,3,7H2,1-2H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKeyPPGXSYGAIBVPNY-VIFPVBQESA-N
MW312.49 g/mol
LogP3.99
Rot. Bonds5

About 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(1S)-1-thiophen-2-ylpropyl]acetamide

2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(1S)-1-thiophen-2-ylpropyl]acetamide (PubChem CID 94194288) has the molecular formula C13H16N2OS3 and a molecular weight of 312.49 g/mol. Its IUPAC name is 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(1S)-1-thiophen-2-ylpropyl]acetamide.

Molecular Properties

Compound Name2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(1S)-1-thiophen-2-ylpropyl]acetamide
PubChem CID94194288
Molecular FormulaC13H16N2OS3
Molecular Weight312.49 g/mol
Exact Mass312.04
IUPAC Name2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(1S)-1-thiophen-2-ylpropyl]acetamide
SMILESCC[C@H](NC(=O)Cc1sc(=S)[nH]c1C)c1cccs1
InChIInChI=1S/C13H16N2OS3/c1-3-9(10-5-4-6-18-10)15-12(16)7-11-8(2)14-13(17)19-11/h4-6,9H,3,7H2,1-2H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKeyPPGXSYGAIBVPNY-VIFPVBQESA-N
XLogP3.99
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.49
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(1-thiophen-2-ylpropyl)acetamide
CID 63678603
2-methyl-N-(1-thiophen-2-ylpropyl)propanamide
CID 61073106
4-chloro-N-(1-thiophen-2-ylpropyl)butanamide
CID 63308382
6-oxo-N-(1-thiophen-2-ylpropyl)-1H-pyridine-2-carboxamide
CID 107261861
3-(aminomethyl)-N-(1-thiophen-2-ylpropyl)pentanamide
CID 81086681
2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(1-thiophen-2-ylpropyl)acetamide
CID 53144477
6-amino-N-(1-thiophen-2-ylpropyl)hexanamide
CID 54964033
2-[1-(methylamino)cyclohexyl]-N-(1-thiophen-2-ylpropyl)acetamide
CID 65241939
2-bromo-N-(1-thiophen-2-ylpropyl)propanamide
CID 82110517
1-[2-oxo-2-(1-thiophen-2-ylpropylamino)ethyl]pyrrole-2-carboxylic acid
CID 79325047
N-(1-thiophen-2-ylpropyl)-1H-pyrrole-2-carboxamide
CID 56876010
4-amino-5-methyl-N-(1-thiophen-2-ylpropyl)-1H-pyrazole-3-carboxamide
CID 55034284

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(1S)-1-thiophen-2-ylpropyl]acetamide?
The IUPAC name of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(1S)-1-thiophen-2-ylpropyl]acetamide (CID 94194288) is 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(1S)-1-thiophen-2-ylpropyl]acetamide.
What is the SMILES notation for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(1S)-1-thiophen-2-ylpropyl]acetamide?
The canonical SMILES for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(1S)-1-thiophen-2-ylpropyl]acetamide is CC[C@H](NC(=O)Cc1sc(=S)[nH]c1C)c1cccs1.
What is the InChIKey of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(1S)-1-thiophen-2-ylpropyl]acetamide?
The InChIKey is PPGXSYGAIBVPNY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N2OS3/c1-3-9(10-5-4-6-18-10)15-12(16)7-11-8(2)14-13(17)19-11/h4-6,9H,3,7H2,1-2H3,(H,14,17)(H,15,16)/t9-/m0/s1.
What are the key properties of 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(1S)-1-thiophen-2-ylpropyl]acetamide?
2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(1S)-1-thiophen-2-ylpropyl]acetamide has a molecular weight of 312.49 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-[(1S)-1-thiophen-2-ylpropyl]acetamide is sourced from PubChem (CID 94194288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).