2-(4-carbamothioylphenyl)-N-(1-methylsulfonylpropan-2-yl)acetamide

C13H18N2O3S2 — CID 64643986

IUPAC2-(4-carbamothioylphenyl)-N-(1-methylsulfonylpropan-2-yl)acetamide
SMILESCC(CS(C)(=O)=O)NC(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H18N2O3S2/c1-9(8-20(2,17)18)15-12(16)7-10-3-5-11(6-4-10)13(14)19/h3-6,9H,7-8H2,1-2H3,(H2,14,19)(H,15,16)
InChIKeyNHCRZVPRTNZJIG-UHFFFAOYSA-N
MW314.43 g/mol
LogP0.41
Rot. Bonds6

About 2-(4-carbamothioylphenyl)-N-(1-methylsulfonylpropan-2-yl)acetamide

2-(4-carbamothioylphenyl)-N-(1-methylsulfonylpropan-2-yl)acetamide (PubChem CID 64643986) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-(4-carbamothioylphenyl)-N-(1-methylsulfonylpropan-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-carbamothioylphenyl)-N-(1-methylsulfonylpropan-2-yl)acetamide
PubChem CID64643986
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name2-(4-carbamothioylphenyl)-N-(1-methylsulfonylpropan-2-yl)acetamide
SMILESCC(CS(C)(=O)=O)NC(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H18N2O3S2/c1-9(8-20(2,17)18)15-12(16)7-10-3-5-11(6-4-10)13(14)19/h3-6,9H,7-8H2,1-2H3,(H2,14,19)(H,15,16)
InChIKeyNHCRZVPRTNZJIG-UHFFFAOYSA-N
XLogP0.41
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 50.41
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-(4-carbamothioylphenyl)-N-(3-methylpentan-2-yl)acetamide
CID 63590173
2-(4-carbamothioylphenyl)-N-(1-phenylethyl)acetamide
CID 63589427
2-(4-carbamothioylphenyl)-N-(1-pyridin-4-ylethyl)acetamide
CID 63590706
2-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]acetamide
CID 64630132
2-(4-carbamothioylphenyl)-N-(1-imidazol-1-ylpropan-2-yl)acetamide
CID 63591412
N-(4-amino-4-sulfanylidenebutan-2-yl)-2-(4-fluorophenyl)acetamide
CID 55033721
2-(4-carbamothioylphenyl)-N-[1-(oxolan-2-yl)ethyl]acetamide
CID 63590874
2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid
CID 82177740
N-butan-2-yl-2-(4-methylsulfonylphenyl)acetamide
CID 110771263
N-(1-amino-1-sulfanylidenepropan-2-yl)-2-(4-fluorophenyl)acetamide
CID 61120670
3-(4-aminophenyl)-N-(1-methylsulfonylpropan-2-yl)butanamide
CID 104502707
2-(4-carbamothioylphenyl)-N-[2-(carbamoylamino)ethyl]acetamide
CID 83120379

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioylphenyl)-N-(1-methylsulfonylpropan-2-yl)acetamide?
The IUPAC name of 2-(4-carbamothioylphenyl)-N-(1-methylsulfonylpropan-2-yl)acetamide (CID 64643986) is 2-(4-carbamothioylphenyl)-N-(1-methylsulfonylpropan-2-yl)acetamide.
What is the SMILES notation for 2-(4-carbamothioylphenyl)-N-(1-methylsulfonylpropan-2-yl)acetamide?
The canonical SMILES for 2-(4-carbamothioylphenyl)-N-(1-methylsulfonylpropan-2-yl)acetamide is CC(CS(C)(=O)=O)NC(=O)Cc1ccc(C(N)=S)cc1.
What is the InChIKey of 2-(4-carbamothioylphenyl)-N-(1-methylsulfonylpropan-2-yl)acetamide?
The InChIKey is NHCRZVPRTNZJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-9(8-20(2,17)18)15-12(16)7-10-3-5-11(6-4-10)13(14)19/h3-6,9H,7-8H2,1-2H3,(H2,14,19)(H,15,16).
What are the key properties of 2-(4-carbamothioylphenyl)-N-(1-methylsulfonylpropan-2-yl)acetamide?
2-(4-carbamothioylphenyl)-N-(1-methylsulfonylpropan-2-yl)acetamide has a molecular weight of 314.43 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioylphenyl)-N-(1-methylsulfonylpropan-2-yl)acetamide is sourced from PubChem (CID 64643986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).