3-(3-methylanilino)thiane-3-carbonitrile

C13H16N2S — CID 62872749

IUPAC3-(3-methylanilino)thiane-3-carbonitrile
SMILESCc1cccc(NC2(C#N)CCCSC2)c1
InChIInChI=1S/C13H16N2S/c1-11-4-2-5-12(8-11)15-13(9-14)6-3-7-16-10-13/h2,4-5,8,15H,3,6-7,10H2,1H3
InChIKeyUHQCFOTZOPTHEX-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.20
Rot. Bonds2

About 3-(3-methylanilino)thiane-3-carbonitrile

3-(3-methylanilino)thiane-3-carbonitrile (PubChem CID 62872749) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 3-(3-methylanilino)thiane-3-carbonitrile.

Molecular Properties

Compound Name3-(3-methylanilino)thiane-3-carbonitrile
PubChem CID62872749
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name3-(3-methylanilino)thiane-3-carbonitrile
SMILESCc1cccc(NC2(C#N)CCCSC2)c1
InChIInChI=1S/C13H16N2S/c1-11-4-2-5-12(8-11)15-13(9-14)6-3-7-16-10-13/h2,4-5,8,15H,3,6-7,10H2,1H3
InChIKeyUHQCFOTZOPTHEX-UHFFFAOYSA-N
XLogP3.20
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methylanilino)piperidine-3-carbonitrile
CID 79307148
3-(3-methylanilino)azetidine-3-carbonitrile
CID 79307239
3-(methylamino)thiane-3-carbonitrile
CID 62872578
2,2-dimethyl-1-(3-methylanilino)cyclopentane-1-carbonitrile
CID 79857140
2,2-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile
CID 79847041
4-(3-methylanilino)thiane-4-carboxylic acid
CID 55137542
3-(4-methoxyanilino)thiolane-3-carbonitrile
CID 60988161
1-(3-bromoanilino)-4-tert-butylcycloheptane-1-carbonitrile
CID 65089898
4-fluoro-1-(3-methylanilino)-2,3-dihydroindene-1-carbonitrile
CID 83066160
2,5-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile
CID 64756564
1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile
CID 65088439
3-(3-chloroanilino)-5,5-dimethylthiane-3-carbonitrile
CID 79959016

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylanilino)thiane-3-carbonitrile?
The IUPAC name of 3-(3-methylanilino)thiane-3-carbonitrile (CID 62872749) is 3-(3-methylanilino)thiane-3-carbonitrile.
What is the SMILES notation for 3-(3-methylanilino)thiane-3-carbonitrile?
The canonical SMILES for 3-(3-methylanilino)thiane-3-carbonitrile is Cc1cccc(NC2(C#N)CCCSC2)c1.
What is the InChIKey of 3-(3-methylanilino)thiane-3-carbonitrile?
The InChIKey is UHQCFOTZOPTHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-11-4-2-5-12(8-11)15-13(9-14)6-3-7-16-10-13/h2,4-5,8,15H,3,6-7,10H2,1H3.
What are the key properties of 3-(3-methylanilino)thiane-3-carbonitrile?
3-(3-methylanilino)thiane-3-carbonitrile has a molecular weight of 232.35 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylanilino)thiane-3-carbonitrile is sourced from PubChem (CID 62872749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).