2,2-dimethyl-N-[methyl(phenyl)carbamothioyl]propanamide

C13H18N2OS — CID 824473

IUPAC2,2-dimethyl-N-[methyl(phenyl)carbamothioyl]propanamide
SMILESCN(C(=S)NC(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C13H18N2OS/c1-13(2,3)11(16)14-12(17)15(4)10-8-6-5-7-9-10/h5-9H,1-4H3,(H,14,16,17)
InChIKeyZEGPRYHAXHEUGL-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.57
Rot. Bonds1

About 2,2-dimethyl-N-[methyl(phenyl)carbamothioyl]propanamide

2,2-dimethyl-N-[methyl(phenyl)carbamothioyl]propanamide (PubChem CID 824473) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2,2-dimethyl-N-[methyl(phenyl)carbamothioyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[methyl(phenyl)carbamothioyl]propanamide
PubChem CID824473
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2,2-dimethyl-N-[methyl(phenyl)carbamothioyl]propanamide
SMILESCN(C(=S)NC(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C13H18N2OS/c1-13(2,3)11(16)14-12(17)15(4)10-8-6-5-7-9-10/h5-9H,1-4H3,(H,14,16,17)
InChIKeyZEGPRYHAXHEUGL-UHFFFAOYSA-N
XLogP2.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-3-phenylthiourea
CID 698294
Phenylthiohydantoin
CID 700731
1-Methyl-1-phenylthiourea
CID 723631
3-Butyl-1-phenylthiourea
CID 3034183
1-Acetyl-3-phenyl-2-thiourea
CID 853886
N,N-diallyl-N'-phenylthiourea
CID 853783
5-Methyl-3-phenyl-2-thioxoimidazolidin-4-one
CID 2872314
1-Hexyl-3-phenyl-2-thiourea
CID 2759282
N-[4-({[(cyclopropylcarbonyl)amino]carbothioyl}amino)phenyl]acetamide
CID 833425
N-[(2-fluorophenyl)carbamothioyl]acetamide
CID 2235536
6-(methylanilino)-2,4(1H,3H)-pyrimidinedione
CID 309819
2,4(1H,3H)-Pyrimidinedione, 3-methyl-6-(methylphenylamino)-
CID 181503

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[methyl(phenyl)carbamothioyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[methyl(phenyl)carbamothioyl]propanamide (CID 824473) is 2,2-dimethyl-N-[methyl(phenyl)carbamothioyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[methyl(phenyl)carbamothioyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[methyl(phenyl)carbamothioyl]propanamide is CN(C(=S)NC(=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of 2,2-dimethyl-N-[methyl(phenyl)carbamothioyl]propanamide?
The InChIKey is ZEGPRYHAXHEUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-13(2,3)11(16)14-12(17)15(4)10-8-6-5-7-9-10/h5-9H,1-4H3,(H,14,16,17).
What are the key properties of 2,2-dimethyl-N-[methyl(phenyl)carbamothioyl]propanamide?
2,2-dimethyl-N-[methyl(phenyl)carbamothioyl]propanamide has a molecular weight of 250.37 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[methyl(phenyl)carbamothioyl]propanamide is sourced from PubChem (CID 824473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).