4-methyl-3-(thian-3-ylamino)benzonitrile

C13H16N2S — CID 62872013

IUPAC4-methyl-3-(thian-3-ylamino)benzonitrile
SMILESCc1ccc(C#N)cc1NC1CCCSC1
InChIInChI=1S/C13H16N2S/c1-10-4-5-11(8-14)7-13(10)15-12-3-2-6-16-9-12/h4-5,7,12,15H,2-3,6,9H2,1H3
InChIKeyLWOBQRFNQPJMEF-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.17
Rot. Bonds2

About 4-methyl-3-(thian-3-ylamino)benzonitrile

4-methyl-3-(thian-3-ylamino)benzonitrile (PubChem CID 62872013) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 4-methyl-3-(thian-3-ylamino)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(thian-3-ylamino)benzonitrile
PubChem CID62872013
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name4-methyl-3-(thian-3-ylamino)benzonitrile
SMILESCc1ccc(C#N)cc1NC1CCCSC1
InChIInChI=1S/C13H16N2S/c1-10-4-5-11(8-14)7-13(10)15-12-3-2-6-16-9-12/h4-5,7,12,15H,2-3,6,9H2,1H3
InChIKeyLWOBQRFNQPJMEF-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(thian-3-ylamino)benzonitrile?
The IUPAC name of 4-methyl-3-(thian-3-ylamino)benzonitrile (CID 62872013) is 4-methyl-3-(thian-3-ylamino)benzonitrile.
What is the SMILES notation for 4-methyl-3-(thian-3-ylamino)benzonitrile?
The canonical SMILES for 4-methyl-3-(thian-3-ylamino)benzonitrile is Cc1ccc(C#N)cc1NC1CCCSC1.
What is the InChIKey of 4-methyl-3-(thian-3-ylamino)benzonitrile?
The InChIKey is LWOBQRFNQPJMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-10-4-5-11(8-14)7-13(10)15-12-3-2-6-16-9-12/h4-5,7,12,15H,2-3,6,9H2,1H3.
What are the key properties of 4-methyl-3-(thian-3-ylamino)benzonitrile?
4-methyl-3-(thian-3-ylamino)benzonitrile has a molecular weight of 232.35 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(thian-3-ylamino)benzonitrile is sourced from PubChem (CID 62872013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).