N-(2,6-dimethylphenyl)-2-(methylcarbamothioylamino)acetamide

C12H17N3OS — CID 8790815

IUPACN-(2,6-dimethylphenyl)-2-(methylcarbamothioylamino)acetamide
SMILESCNC(=S)NCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C12H17N3OS/c1-8-5-4-6-9(2)11(8)15-10(16)7-14-12(17)13-3/h4-6H,7H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyVZWKPQFODMBLFG-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.34
Rot. Bonds3

About N-(2,6-dimethylphenyl)-2-(methylcarbamothioylamino)acetamide

N-(2,6-dimethylphenyl)-2-(methylcarbamothioylamino)acetamide (PubChem CID 8790815) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-(methylcarbamothioylamino)acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-(methylcarbamothioylamino)acetamide
PubChem CID8790815
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC NameN-(2,6-dimethylphenyl)-2-(methylcarbamothioylamino)acetamide
SMILESCNC(=S)NCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C12H17N3OS/c1-8-5-4-6-9(2)11(8)15-10(16)7-14-12(17)13-3/h4-6H,7H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyVZWKPQFODMBLFG-UHFFFAOYSA-N
XLogP1.34
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2,6-dimethylphenyl)-2-(methylcarbamothioylamino)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(cyclopropylcarbamothioylamino)-N-(2,6-dimethylphenyl)acetamide
CID 8790894
2-[2-(dimethylamino)ethylcarbamothioylamino]-N-(2,6-dimethylphenyl)acetamide
CID 8790877
N-(2,6-dimethylphenyl)-2-[(4-fluorophenyl)carbamothioylamino]acetamide
CID 8790825
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylacetamide
CID 7676704
N-(2,6-dimethylphenyl)-2-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)acetamide
CID 8790841
N-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide
CID 8790889
2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-(2,6-dimethylphenyl)acetamide
CID 8790864
(2R)-2-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide;hydrochloride
CID 119268629
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(4-hydroxyphenyl)acetamide
CID 78821982
2-[(2,6-dimethylphenyl)carbamoylamino]-N-ethylacetamide
CID 86987364
N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 17424471
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(3,4-dimethylphenyl)acetamide
CID 7676831

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-(methylcarbamothioylamino)acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-(methylcarbamothioylamino)acetamide (CID 8790815) is N-(2,6-dimethylphenyl)-2-(methylcarbamothioylamino)acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-(methylcarbamothioylamino)acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-(methylcarbamothioylamino)acetamide is CNC(=S)NCC(=O)Nc1c(C)cccc1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-(methylcarbamothioylamino)acetamide?
The InChIKey is VZWKPQFODMBLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-8-5-4-6-9(2)11(8)15-10(16)7-14-12(17)13-3/h4-6H,7H2,1-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of N-(2,6-dimethylphenyl)-2-(methylcarbamothioylamino)acetamide?
N-(2,6-dimethylphenyl)-2-(methylcarbamothioylamino)acetamide has a molecular weight of 251.35 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-(methylcarbamothioylamino)acetamide is sourced from PubChem (CID 8790815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).