4-carbamothioyl-N-(2-hydroxypropyl)-N-methylbenzamide

C12H16N2O2S — CID 62336591

IUPAC4-carbamothioyl-N-(2-hydroxypropyl)-N-methylbenzamide
SMILESCC(O)CN(C)C(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C12H16N2O2S/c1-8(15)7-14(2)12(16)10-5-3-9(4-6-10)11(13)17/h3-6,8,15H,7H2,1-2H3,(H2,13,17)
InChIKeyQPPKGYSHSAMZGA-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.77
Rot. Bonds4

About 4-carbamothioyl-N-(2-hydroxypropyl)-N-methylbenzamide

4-carbamothioyl-N-(2-hydroxypropyl)-N-methylbenzamide (PubChem CID 62336591) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-carbamothioyl-N-(2-hydroxypropyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-carbamothioyl-N-(2-hydroxypropyl)-N-methylbenzamide
PubChem CID62336591
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name4-carbamothioyl-N-(2-hydroxypropyl)-N-methylbenzamide
SMILESCC(O)CN(C)C(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C12H16N2O2S/c1-8(15)7-14(2)12(16)10-5-3-9(4-6-10)11(13)17/h3-6,8,15H,7H2,1-2H3,(H2,13,17)
InChIKeyQPPKGYSHSAMZGA-UHFFFAOYSA-N
XLogP0.77
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.77
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

4-carbamothioyl-N-methyl-N-(3-methylbutyl)benzamide
CID 61429258
5-carbamothioyl-N-(2-hydroxypropyl)-N-methylpyridine-2-carboxamide
CID 55230597
4-hydroxy-N-(2-hydroxypropyl)-N-methylbenzamide
CID 62334746
4-bromo-N-[(2S)-2-hydroxypropyl]-N-methylbenzamide
CID 146272515
4-carbamothioyl-N,N-bis(2-methylpropyl)benzamide
CID 61378658
N-(2-hydroxypropyl)-N-methyl-4-(propan-2-yloxymethyl)benzamide
CID 55061167
N-(2-hydroxypropyl)-N-methyl-4-(2-methylpropoxy)benzamide
CID 55061119
4-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)benzamide
CID 78974487
3-[(4-carbamoylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008504
N-(2-hydroxypropyl)-N-methyl-4-(propylamino)benzamide
CID 62335915
4-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 54946736
N-(4-carbamothioylphenyl)-3-[2-hydroxypropyl(methyl)amino]propanamide
CID 62335182

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-(2-hydroxypropyl)-N-methylbenzamide?
The IUPAC name of 4-carbamothioyl-N-(2-hydroxypropyl)-N-methylbenzamide (CID 62336591) is 4-carbamothioyl-N-(2-hydroxypropyl)-N-methylbenzamide.
What is the SMILES notation for 4-carbamothioyl-N-(2-hydroxypropyl)-N-methylbenzamide?
The canonical SMILES for 4-carbamothioyl-N-(2-hydroxypropyl)-N-methylbenzamide is CC(O)CN(C)C(=O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-carbamothioyl-N-(2-hydroxypropyl)-N-methylbenzamide?
The InChIKey is QPPKGYSHSAMZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8(15)7-14(2)12(16)10-5-3-9(4-6-10)11(13)17/h3-6,8,15H,7H2,1-2H3,(H2,13,17).
What are the key properties of 4-carbamothioyl-N-(2-hydroxypropyl)-N-methylbenzamide?
4-carbamothioyl-N-(2-hydroxypropyl)-N-methylbenzamide has a molecular weight of 252.34 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-(2-hydroxypropyl)-N-methylbenzamide is sourced from PubChem (CID 62336591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).