3-(3-chloroanilino)-4,4-dimethylthiane-3-carboxamide

C14H19ClN2OS — CID 79948144

IUPAC3-(3-chloroanilino)-4,4-dimethylthiane-3-carboxamide
SMILESCC1(C)CCSCC1(Nc1cccc(Cl)c1)C(N)=O
InChIInChI=1S/C14H19ClN2OS/c1-13(2)6-7-19-9-14(13,12(16)18)17-11-5-3-4-10(15)8-11/h3-5,8,17H,6-7,9H2,1-2H3,(H2,16,18)
InChIKeyFIVYOWNVQCDBQD-UHFFFAOYSA-N
MW298.84 g/mol
LogP3.14
Rot. Bonds3

About 3-(3-chloroanilino)-4,4-dimethylthiane-3-carboxamide

3-(3-chloroanilino)-4,4-dimethylthiane-3-carboxamide (PubChem CID 79948144) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is 3-(3-chloroanilino)-4,4-dimethylthiane-3-carboxamide.

Molecular Properties

Compound Name3-(3-chloroanilino)-4,4-dimethylthiane-3-carboxamide
PubChem CID79948144
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name3-(3-chloroanilino)-4,4-dimethylthiane-3-carboxamide
SMILESCC1(C)CCSCC1(Nc1cccc(Cl)c1)C(N)=O
InChIInChI=1S/C14H19ClN2OS/c1-13(2)6-7-19-9-14(13,12(16)18)17-11-5-3-4-10(15)8-11/h3-5,8,17H,6-7,9H2,1-2H3,(H2,16,18)
InChIKeyFIVYOWNVQCDBQD-UHFFFAOYSA-N
XLogP3.14
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(3-chloroanilino)-4,4-dimethylthiane-3-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

methyl 3-(3-methoxyanilino)-4,4-dimethylthiane-3-carboxylate
CID 79952786
1-(3-chloroanilino)-2,2-dimethylcyclopentane-1-carboxylic acid
CID 79856476
3-(aminomethyl)-N-(3-chlorophenyl)thiolan-3-amine
CID 65384870
3-(ethylamino)-4,4-dimethylthiane-3-carboxamide
CID 79947906
3-(3-chloroanilino)-5-methylthiolane-3-carboxamide
CID 79950716
3-(3-chlorophenyl)-N-[[(3S)-3-hydroxythiolan-3-yl]methyl]-2,2-dimethylpropanamide
CID 97028633
1-[2-(3-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618399
3-(3-chloroanilino)piperidine-3-carboxamide
CID 79308455
4-(3-fluoroanilino)thiane-4-carboxamide
CID 61319216
1-(3-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
CID 82853504
methyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate
CID 65085708
3-(3-chloroanilino)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 54891722

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloroanilino)-4,4-dimethylthiane-3-carboxamide?
The IUPAC name of 3-(3-chloroanilino)-4,4-dimethylthiane-3-carboxamide (CID 79948144) is 3-(3-chloroanilino)-4,4-dimethylthiane-3-carboxamide.
What is the SMILES notation for 3-(3-chloroanilino)-4,4-dimethylthiane-3-carboxamide?
The canonical SMILES for 3-(3-chloroanilino)-4,4-dimethylthiane-3-carboxamide is CC1(C)CCSCC1(Nc1cccc(Cl)c1)C(N)=O.
What is the InChIKey of 3-(3-chloroanilino)-4,4-dimethylthiane-3-carboxamide?
The InChIKey is FIVYOWNVQCDBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c1-13(2)6-7-19-9-14(13,12(16)18)17-11-5-3-4-10(15)8-11/h3-5,8,17H,6-7,9H2,1-2H3,(H2,16,18).
What are the key properties of 3-(3-chloroanilino)-4,4-dimethylthiane-3-carboxamide?
3-(3-chloroanilino)-4,4-dimethylthiane-3-carboxamide has a molecular weight of 298.84 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroanilino)-4,4-dimethylthiane-3-carboxamide is sourced from PubChem (CID 79948144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).