N-(3,4-dimethylphenyl)-2-methylthian-3-amine

C14H21NS — CID 79957620

IUPACN-(3,4-dimethylphenyl)-2-methylthian-3-amine
SMILESCc1ccc(NC2CCCSC2C)cc1C
InChIInChI=1S/C14H21NS/c1-10-6-7-13(9-11(10)2)15-14-5-4-8-16-12(14)3/h6-7,9,12,14-15H,4-5,8H2,1-3H3
InChIKeyNJXCHCDSICPKSU-UHFFFAOYSA-N
MW235.40 g/mol
LogP4.00
Rot. Bonds2

About N-(3,4-dimethylphenyl)-2-methylthian-3-amine

N-(3,4-dimethylphenyl)-2-methylthian-3-amine (PubChem CID 79957620) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-methylthian-3-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-methylthian-3-amine
PubChem CID79957620
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC NameN-(3,4-dimethylphenyl)-2-methylthian-3-amine
SMILESCc1ccc(NC2CCCSC2C)cc1C
InChIInChI=1S/C14H21NS/c1-10-6-7-13(9-11(10)2)15-14-5-4-8-16-12(14)3/h6-7,9,12,14-15H,4-5,8H2,1-3H3
InChIKeyNJXCHCDSICPKSU-UHFFFAOYSA-N
XLogP4.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-methylthian-3-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-2-methylthian-3-amine (CID 79957620) is N-(3,4-dimethylphenyl)-2-methylthian-3-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-methylthian-3-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-methylthian-3-amine is Cc1ccc(NC2CCCSC2C)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-methylthian-3-amine?
The InChIKey is NJXCHCDSICPKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-10-6-7-13(9-11(10)2)15-14-5-4-8-16-12(14)3/h6-7,9,12,14-15H,4-5,8H2,1-3H3.
What are the key properties of N-(3,4-dimethylphenyl)-2-methylthian-3-amine?
N-(3,4-dimethylphenyl)-2-methylthian-3-amine has a molecular weight of 235.40 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-methylthian-3-amine is sourced from PubChem (CID 79957620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).