2-(4-carbamothioylphenyl)-N,N-bis(2-hydroxyethyl)acetamide

C13H18N2O3S — CID 63591239

IUPAC2-(4-carbamothioylphenyl)-N,N-bis(2-hydroxyethyl)acetamide
SMILESNC(=S)c1ccc(CC(=O)N(CCO)CCO)cc1
InChIInChI=1S/C13H18N2O3S/c14-13(19)11-3-1-10(2-4-11)9-12(18)15(5-7-16)6-8-17/h1-4,16-17H,5-9H2,(H2,14,19)
InChIKeyBVAJHMMHMCIYET-UHFFFAOYSA-N
MW282.36 g/mol
LogP-0.32
Rot. Bonds7

About 2-(4-carbamothioylphenyl)-N,N-bis(2-hydroxyethyl)acetamide

2-(4-carbamothioylphenyl)-N,N-bis(2-hydroxyethyl)acetamide (PubChem CID 63591239) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-(4-carbamothioylphenyl)-N,N-bis(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-(4-carbamothioylphenyl)-N,N-bis(2-hydroxyethyl)acetamide
PubChem CID63591239
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name2-(4-carbamothioylphenyl)-N,N-bis(2-hydroxyethyl)acetamide
SMILESNC(=S)c1ccc(CC(=O)N(CCO)CCO)cc1
InChIInChI=1S/C13H18N2O3S/c14-13(19)11-3-1-10(2-4-11)9-12(18)15(5-7-16)6-8-17/h1-4,16-17H,5-9H2,(H2,14,19)
InChIKeyBVAJHMMHMCIYET-UHFFFAOYSA-N
XLogP-0.32
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N,N-bis(2-hydroxyethyl)acetamide
CID 77001853
2-(4-carbamothioylphenyl)-N-(cyclopropylmethyl)-N-ethylacetamide
CID 63956825
2-(4-carbamothioylphenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)acetamide
CID 63589281
2-(4-carbamothioylphenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 104551988
2-(4-carbamothioylphenyl)-N-methyl-N-(2-methylsulfanylethyl)acetamide
CID 112659614
4-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 107479787
N-butyl-2-(4-carbamothioylphenyl)-N-cyclopropylacetamide
CID 63590160
2-(4-carbamothioylphenyl)-N-cyclopentyl-N-methylacetamide
CID 63590526
2-[4-(difluoromethoxy)phenyl]-N,N-bis(2-hydroxyethyl)acetamide
CID 60682190
N-(2-hydroxyethyl)-2-(4-hydroxyphenyl)-N-prop-2-enylacetamide
CID 113340604
N-butyl-N-(2-hydroxyethyl)-2-(4-sulfanylphenyl)acetamide
CID 107024746
2-(4-aminophenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 54904791

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioylphenyl)-N,N-bis(2-hydroxyethyl)acetamide?
The IUPAC name of 2-(4-carbamothioylphenyl)-N,N-bis(2-hydroxyethyl)acetamide (CID 63591239) is 2-(4-carbamothioylphenyl)-N,N-bis(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-(4-carbamothioylphenyl)-N,N-bis(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-(4-carbamothioylphenyl)-N,N-bis(2-hydroxyethyl)acetamide is NC(=S)c1ccc(CC(=O)N(CCO)CCO)cc1.
What is the InChIKey of 2-(4-carbamothioylphenyl)-N,N-bis(2-hydroxyethyl)acetamide?
The InChIKey is BVAJHMMHMCIYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c14-13(19)11-3-1-10(2-4-11)9-12(18)15(5-7-16)6-8-17/h1-4,16-17H,5-9H2,(H2,14,19).
What are the key properties of 2-(4-carbamothioylphenyl)-N,N-bis(2-hydroxyethyl)acetamide?
2-(4-carbamothioylphenyl)-N,N-bis(2-hydroxyethyl)acetamide has a molecular weight of 282.36 g/mol, XLogP of -0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioylphenyl)-N,N-bis(2-hydroxyethyl)acetamide is sourced from PubChem (CID 63591239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).