N-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide

C16H23N3O2S — CID 8790889

IUPACN-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide
SMILESCc1cccc(C)c1NC(=O)CNC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C16H23N3O2S/c1-11-5-3-6-12(2)15(11)19-14(20)10-18-16(22)17-9-13-7-4-8-21-13/h3,5-6,13H,4,7-10H2,1-2H3,(H,19,20)(H2,17,18,22)/t13-/m0/s1
InChIKeyYTXKVSIWBXGPLO-ZDUSSCGKSA-N
MW321.45 g/mol
LogP1.89
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide

N-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide (PubChem CID 8790889) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide
PubChem CID8790889
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC NameN-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide
SMILESCc1cccc(C)c1NC(=O)CNC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C16H23N3O2S/c1-11-5-3-6-12(2)15(11)19-14(20)10-18-16(22)17-9-13-7-4-8-21-13/h3,5-6,13H,4,7-10H2,1-2H3,(H,19,20)(H2,17,18,22)/t13-/m0/s1
InChIKeyYTXKVSIWBXGPLO-ZDUSSCGKSA-N
XLogP1.89
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]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

N-(2-bromophenyl)-2-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]acetamide
CID 8788462
N-(2-bromophenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide
CID 8788459
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 78818567
N-(2,6-dimethylphenyl)-3-(oxolan-2-ylmethylamino)propanamide
CID 109016069
N-(2-ethyl-6-methylphenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 54815604
1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428
2-(cyclopropylcarbamothioylamino)-N-(2,6-dimethylphenyl)acetamide
CID 8790894
4-[[2-(2,6-dimethylanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54818429
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-(2,3-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 8659316
N-(2,6-dimethylphenyl)-2-(methylcarbamothioylamino)acetamide
CID 8790815
1-[2,6-di(propan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 17283653

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide (CID 8790889) is N-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide is Cc1cccc(C)c1NC(=O)CNC(=S)NC[C@@H]1CCCO1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide?
The InChIKey is YTXKVSIWBXGPLO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-11-5-3-6-12(2)15(11)19-14(20)10-18-16(22)17-9-13-7-4-8-21-13/h3,5-6,13H,4,7-10H2,1-2H3,(H,19,20)(H2,17,18,22)/t13-/m0/s1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide?
N-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide has a molecular weight of 321.45 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide is sourced from PubChem (CID 8790889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).