2-(4-carbamothioylphenyl)-N-methyl-N-(2-methylsulfanylethyl)acetamide

C13H18N2OS2 — CID 112659614

IUPAC2-(4-carbamothioylphenyl)-N-methyl-N-(2-methylsulfanylethyl)acetamide
SMILESCSCCN(C)C(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H18N2OS2/c1-15(7-8-18-2)12(16)9-10-3-5-11(6-4-10)13(14)17/h3-6H,7-9H2,1-2H3,(H2,14,17)
InChIKeyYQQRMHFEQZRISK-UHFFFAOYSA-N
MW282.43 g/mol
LogP1.68
Rot. Bonds6

About 2-(4-carbamothioylphenyl)-N-methyl-N-(2-methylsulfanylethyl)acetamide

2-(4-carbamothioylphenyl)-N-methyl-N-(2-methylsulfanylethyl)acetamide (PubChem CID 112659614) has the molecular formula C13H18N2OS2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 2-(4-carbamothioylphenyl)-N-methyl-N-(2-methylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-(4-carbamothioylphenyl)-N-methyl-N-(2-methylsulfanylethyl)acetamide
PubChem CID112659614
Molecular FormulaC13H18N2OS2
Molecular Weight282.43 g/mol
Exact Mass282.09
IUPAC Name2-(4-carbamothioylphenyl)-N-methyl-N-(2-methylsulfanylethyl)acetamide
SMILESCSCCN(C)C(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H18N2OS2/c1-15(7-8-18-2)12(16)9-10-3-5-11(6-4-10)13(14)17/h3-6H,7-9H2,1-2H3,(H2,14,17)
InChIKeyYQQRMHFEQZRISK-UHFFFAOYSA-N
XLogP1.68
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-N-(2-methylsulfanylethyl)acetamide
CID 112663195
2-(4-carbamothioylphenyl)-N,N-bis(2-hydroxyethyl)acetamide
CID 63591239
3-[[2-(4-carbamothioylphenyl)acetyl]-methylamino]-N,2-dimethylpropanamide
CID 106915569
2-(4-carbamothioylphenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 104551988
2-(4-carbamothioylphenyl)-N-cyclopentyl-N-methylacetamide
CID 63590526
4-fluoro-3-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarbothioamide
CID 112659823
4-amino-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112656326
2-(4-carbamothioylphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 63589266
N-butyl-2-(4-carbamothioylphenyl)-N-cyclopropylacetamide
CID 63590160
N-(2-hydroxyethyl)-2-(4-hydroxyphenyl)-N-methylacetamide
CID 60681963
2-(4-carbamothioylphenyl)-N-[2-[ethyl(methyl)amino]ethyl]acetamide
CID 63613701
2-(4-carbamothioylphenyl)-N-(cyclopropylmethyl)-N-ethylacetamide
CID 63956825

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioylphenyl)-N-methyl-N-(2-methylsulfanylethyl)acetamide?
The IUPAC name of 2-(4-carbamothioylphenyl)-N-methyl-N-(2-methylsulfanylethyl)acetamide (CID 112659614) is 2-(4-carbamothioylphenyl)-N-methyl-N-(2-methylsulfanylethyl)acetamide.
What is the SMILES notation for 2-(4-carbamothioylphenyl)-N-methyl-N-(2-methylsulfanylethyl)acetamide?
The canonical SMILES for 2-(4-carbamothioylphenyl)-N-methyl-N-(2-methylsulfanylethyl)acetamide is CSCCN(C)C(=O)Cc1ccc(C(N)=S)cc1.
What is the InChIKey of 2-(4-carbamothioylphenyl)-N-methyl-N-(2-methylsulfanylethyl)acetamide?
The InChIKey is YQQRMHFEQZRISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS2/c1-15(7-8-18-2)12(16)9-10-3-5-11(6-4-10)13(14)17/h3-6H,7-9H2,1-2H3,(H2,14,17).
What are the key properties of 2-(4-carbamothioylphenyl)-N-methyl-N-(2-methylsulfanylethyl)acetamide?
2-(4-carbamothioylphenyl)-N-methyl-N-(2-methylsulfanylethyl)acetamide has a molecular weight of 282.43 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioylphenyl)-N-methyl-N-(2-methylsulfanylethyl)acetamide is sourced from PubChem (CID 112659614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).