2-(4-carbamothioylphenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide

C13H18N2O2S — CID 104551988

IUPAC2-(4-carbamothioylphenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
SMILESCC(CO)N(C)C(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H18N2O2S/c1-9(8-16)15(2)12(17)7-10-3-5-11(6-4-10)13(14)18/h3-6,9,16H,7-8H2,1-2H3,(H2,14,18)
InChIKeyUATYCCRENKGHOS-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.70
Rot. Bonds5

About 2-(4-carbamothioylphenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide

2-(4-carbamothioylphenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide (PubChem CID 104551988) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-(4-carbamothioylphenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-carbamothioylphenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
PubChem CID104551988
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-(4-carbamothioylphenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
SMILESCC(CO)N(C)C(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H18N2O2S/c1-9(8-16)15(2)12(17)7-10-3-5-11(6-4-10)13(14)18/h3-6,9,16H,7-8H2,1-2H3,(H2,14,18)
InChIKeyUATYCCRENKGHOS-UHFFFAOYSA-N
XLogP0.70
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxyphenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 115869468
2-(4-chlorophenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 115765069
2-(4-carbamothioylphenyl)-N,N-bis(2-hydroxyethyl)acetamide
CID 63591239
N-(1-hydroxypropan-2-yl)-N-methyl-2-naphthalen-2-ylacetamide
CID 115765000
3-[[2-(4-carbamothioylphenyl)acetyl]-methylamino]-N,2-dimethylpropanamide
CID 106915569
N-(1-aminopropan-2-yl)-2-(4-fluorophenyl)-N-methylacetamide
CID 115733563
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-N-(4-methylpentan-2-yl)acetamide
CID 77000986
2-(4-carbamothioylphenyl)-N-methyl-N-(2-methylsulfanylethyl)acetamide
CID 112659614
2-(2,3-dihydro-1H-inden-5-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 112548127
2-(4-carbamothioylphenyl)-N-cyclopentyl-N-methylacetamide
CID 63590526
2-(4-carbamothioylphenyl)-N-(cyclopropylmethyl)-N-ethylacetamide
CID 63956825
N-(1-aminopropan-2-yl)-N-methyl-2-[4-(2-methylpropyl)phenyl]acetamide
CID 119583475

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioylphenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide?
The IUPAC name of 2-(4-carbamothioylphenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide (CID 104551988) is 2-(4-carbamothioylphenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide.
What is the SMILES notation for 2-(4-carbamothioylphenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide?
The canonical SMILES for 2-(4-carbamothioylphenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide is CC(CO)N(C)C(=O)Cc1ccc(C(N)=S)cc1.
What is the InChIKey of 2-(4-carbamothioylphenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide?
The InChIKey is UATYCCRENKGHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9(8-16)15(2)12(17)7-10-3-5-11(6-4-10)13(14)18/h3-6,9,16H,7-8H2,1-2H3,(H2,14,18).
What are the key properties of 2-(4-carbamothioylphenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide?
2-(4-carbamothioylphenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide has a molecular weight of 266.37 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioylphenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide is sourced from PubChem (CID 104551988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).