3-(4-chloroanilino)-5,5-dimethylthiane-3-carbonitrile

C14H17ClN2S — CID 79958604

IUPAC3-(4-chloroanilino)-5,5-dimethylthiane-3-carbonitrile
SMILESCC1(C)CSCC(C#N)(Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H17ClN2S/c1-13(2)7-14(8-16,10-18-9-13)17-12-5-3-11(15)4-6-12/h3-6,17H,7,9-10H2,1-2H3
InChIKeyDVTVYBKOPBFCGA-UHFFFAOYSA-N
MW280.82 g/mol
LogP4.18
Rot. Bonds2

About 3-(4-chloroanilino)-5,5-dimethylthiane-3-carbonitrile

3-(4-chloroanilino)-5,5-dimethylthiane-3-carbonitrile (PubChem CID 79958604) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is 3-(4-chloroanilino)-5,5-dimethylthiane-3-carbonitrile.

Molecular Properties

Compound Name3-(4-chloroanilino)-5,5-dimethylthiane-3-carbonitrile
PubChem CID79958604
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name3-(4-chloroanilino)-5,5-dimethylthiane-3-carbonitrile
SMILESCC1(C)CSCC(C#N)(Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H17ClN2S/c1-13(2)7-14(8-16,10-18-9-13)17-12-5-3-11(15)4-6-12/h3-6,17H,7,9-10H2,1-2H3
InChIKeyDVTVYBKOPBFCGA-UHFFFAOYSA-N
XLogP4.18
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloroanilino)-5,5-dimethylthiane-3-carbonitrile
CID 79959016
3-(aminomethyl)-N-(4-chlorophenyl)-5,5-dimethylthian-3-amine
CID 79958846
1-(4-bromoanilino)-3,3-dimethylcyclopentane-1-carbonitrile
CID 80706082
3-(4-methoxyanilino)thiolane-3-carbonitrile
CID 60988161
1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile
CID 65088439
3-(4-chloroanilino)-1,1-dioxothiane-3-carbonitrile
CID 63922863
1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
CID 115999177
1-(3-methoxyanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
CID 115999180
3-(4-bromoanilino)-5,5-dimethylthiane-3-carboxylic acid
CID 79946793
4-(4-fluoroanilino)piperidine-4-carbonitrile
CID 61244283
4-(3-chloroanilino)-1-methylpiperidine-4-carbonitrile
CID 54887111
5-chloro-2-(3-fluoro-5-methylanilino)-1,3-dihydroindene-2-carbonitrile
CID 115349269

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-5,5-dimethylthiane-3-carbonitrile?
The IUPAC name of 3-(4-chloroanilino)-5,5-dimethylthiane-3-carbonitrile (CID 79958604) is 3-(4-chloroanilino)-5,5-dimethylthiane-3-carbonitrile.
What is the SMILES notation for 3-(4-chloroanilino)-5,5-dimethylthiane-3-carbonitrile?
The canonical SMILES for 3-(4-chloroanilino)-5,5-dimethylthiane-3-carbonitrile is CC1(C)CSCC(C#N)(Nc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(4-chloroanilino)-5,5-dimethylthiane-3-carbonitrile?
The InChIKey is DVTVYBKOPBFCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-13(2)7-14(8-16,10-18-9-13)17-12-5-3-11(15)4-6-12/h3-6,17H,7,9-10H2,1-2H3.
What are the key properties of 3-(4-chloroanilino)-5,5-dimethylthiane-3-carbonitrile?
3-(4-chloroanilino)-5,5-dimethylthiane-3-carbonitrile has a molecular weight of 280.82 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-5,5-dimethylthiane-3-carbonitrile is sourced from PubChem (CID 79958604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).