2,2-dimethyl-N-(phenylcarbamothioyl)propanamide

C12H16N2OS — CID 802822

IUPAC2,2-dimethyl-N-(phenylcarbamothioyl)propanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1ccccc1
InChIInChI=1S/C12H16N2OS/c1-12(2,3)10(15)14-11(16)13-9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,13,14,15,16)
InChIKeyNDZOHSWHYQDPOR-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.55
Rot. Bonds1

About 2,2-dimethyl-N-(phenylcarbamothioyl)propanamide

2,2-dimethyl-N-(phenylcarbamothioyl)propanamide (PubChem CID 802822) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2,2-dimethyl-N-(phenylcarbamothioyl)propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(phenylcarbamothioyl)propanamide
PubChem CID802822
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2,2-dimethyl-N-(phenylcarbamothioyl)propanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1ccccc1
InChIInChI=1S/C12H16N2OS/c1-12(2,3)10(15)14-11(16)13-9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,13,14,15,16)
InChIKeyNDZOHSWHYQDPOR-UHFFFAOYSA-N
XLogP2.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-Butyl-1-phenylthiourea
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N-((Phenylamino)carbonyl)acetamide
CID 66877
1-Acetyl-3-phenyl-2-thiourea
CID 853886
2,2-Dimethyl-N-phenylpropanamide
CID 81103
Biuret, 1-phenyl-2,4-dithio-
CID 3032513
1-Hexyl-3-phenyl-2-thiourea
CID 2759282
ST50557383
CID 4191462
N-{[(2-methylphenyl)amino]carbonothioyl}cyclohexanecarboxamide
CID 797213
N-(phenylcarbamothioyl)cyclohexanecarboxamide
CID 797446

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(phenylcarbamothioyl)propanamide?
The IUPAC name of 2,2-dimethyl-N-(phenylcarbamothioyl)propanamide (CID 802822) is 2,2-dimethyl-N-(phenylcarbamothioyl)propanamide.
What is the SMILES notation for 2,2-dimethyl-N-(phenylcarbamothioyl)propanamide?
The canonical SMILES for 2,2-dimethyl-N-(phenylcarbamothioyl)propanamide is CC(C)(C)C(=O)NC(=S)Nc1ccccc1.
What is the InChIKey of 2,2-dimethyl-N-(phenylcarbamothioyl)propanamide?
The InChIKey is NDZOHSWHYQDPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-12(2,3)10(15)14-11(16)13-9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,13,14,15,16).
What are the key properties of 2,2-dimethyl-N-(phenylcarbamothioyl)propanamide?
2,2-dimethyl-N-(phenylcarbamothioyl)propanamide has a molecular weight of 236.34 g/mol, XLogP of 2.55, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(phenylcarbamothioyl)propanamide is sourced from PubChem (CID 802822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).