N-(2-amino-4,5-dimethylphenyl)thiane-2-carboxamide

C14H20N2OS — CID 80594405

IUPACN-(2-amino-4,5-dimethylphenyl)thiane-2-carboxamide
SMILESCc1cc(N)c(NC(=O)C2CCCCS2)cc1C
InChIInChI=1S/C14H20N2OS/c1-9-7-11(15)12(8-10(9)2)16-14(17)13-5-3-4-6-18-13/h7-8,13H,3-6,15H2,1-2H3,(H,16,17)
InChIKeyXEVAQGKPTCNMDQ-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.11
Rot. Bonds2

About N-(2-amino-4,5-dimethylphenyl)thiane-2-carboxamide

N-(2-amino-4,5-dimethylphenyl)thiane-2-carboxamide (PubChem CID 80594405) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is N-(2-amino-4,5-dimethylphenyl)thiane-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-4,5-dimethylphenyl)thiane-2-carboxamide
PubChem CID80594405
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC NameN-(2-amino-4,5-dimethylphenyl)thiane-2-carboxamide
SMILESCc1cc(N)c(NC(=O)C2CCCCS2)cc1C
InChIInChI=1S/C14H20N2OS/c1-9-7-11(15)12(8-10(9)2)16-14(17)13-5-3-4-6-18-13/h7-8,13H,3-6,15H2,1-2H3,(H,16,17)
InChIKeyXEVAQGKPTCNMDQ-UHFFFAOYSA-N
XLogP3.11
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-amino-4,5-dimethylphenyl)thiane-2-carboxamide 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-amino-4-bromo-6-methylphenyl)thiane-2-carboxamide
CID 80594661
N-(2,4-dimethylphenyl)thiolane-2-carboxamide
CID 110857194
N-(4-amino-2-fluorophenyl)thiane-2-carboxamide
CID 80594241
2,3-dimethyl-5-(thiane-2-carbonylamino)benzoic acid
CID 80594176
N-(4-amino-1H-pyrazol-5-yl)thiane-2-carboxamide
CID 80594665
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]thiane-2-carboxamide
CID 104849937
N-(2-fluorophenyl)thiane-2-carboxamide
CID 110858566
N-(4-bromo-2,6-dimethylphenyl)thiolane-2-carboxamide
CID 65499513
N-(3-hydroxy-2-methylphenyl)thiolane-2-carboxamide
CID 64795110
N-(4-bromo-2-carbamothioylphenyl)thiane-2-carboxamide
CID 82703584
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]thiane-2-carboxamide
CID 80594944
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]thiolane-2-carboxamide
CID 82766126

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4,5-dimethylphenyl)thiane-2-carboxamide?
The IUPAC name of N-(2-amino-4,5-dimethylphenyl)thiane-2-carboxamide (CID 80594405) is N-(2-amino-4,5-dimethylphenyl)thiane-2-carboxamide.
What is the SMILES notation for N-(2-amino-4,5-dimethylphenyl)thiane-2-carboxamide?
The canonical SMILES for N-(2-amino-4,5-dimethylphenyl)thiane-2-carboxamide is Cc1cc(N)c(NC(=O)C2CCCCS2)cc1C.
What is the InChIKey of N-(2-amino-4,5-dimethylphenyl)thiane-2-carboxamide?
The InChIKey is XEVAQGKPTCNMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-9-7-11(15)12(8-10(9)2)16-14(17)13-5-3-4-6-18-13/h7-8,13H,3-6,15H2,1-2H3,(H,16,17).
What are the key properties of N-(2-amino-4,5-dimethylphenyl)thiane-2-carboxamide?
N-(2-amino-4,5-dimethylphenyl)thiane-2-carboxamide has a molecular weight of 264.39 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4,5-dimethylphenyl)thiane-2-carboxamide is sourced from PubChem (CID 80594405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).