5,5-dimethyl-N-(2-methylphenyl)thian-3-amine

C14H21NS — CID 79956043

IUPAC5,5-dimethyl-N-(2-methylphenyl)thian-3-amine
SMILESCc1ccccc1NC1CSCC(C)(C)C1
InChIInChI=1S/C14H21NS/c1-11-6-4-5-7-13(11)15-12-8-14(2,3)10-16-9-12/h4-7,12,15H,8-10H2,1-3H3
InChIKeyUPFUVQOLYFCORG-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.94
Rot. Bonds2

About 5,5-dimethyl-N-(2-methylphenyl)thian-3-amine

5,5-dimethyl-N-(2-methylphenyl)thian-3-amine (PubChem CID 79956043) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is 5,5-dimethyl-N-(2-methylphenyl)thian-3-amine.

Molecular Properties

Compound Name5,5-dimethyl-N-(2-methylphenyl)thian-3-amine
PubChem CID79956043
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name5,5-dimethyl-N-(2-methylphenyl)thian-3-amine
SMILESCc1ccccc1NC1CSCC(C)(C)C1
InChIInChI=1S/C14H21NS/c1-11-6-4-5-7-13(11)15-12-8-14(2,3)10-16-9-12/h4-7,12,15H,8-10H2,1-3H3
InChIKeyUPFUVQOLYFCORG-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5,5-dimethyl-N-(2-phenylphenyl)thian-3-amine
CID 79953212
4-[(5,5-dimethylthian-3-yl)amino]-3-methylphenol
CID 79958569
N-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine
CID 79956405
5,5-dimethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)thian-3-amine
CID 79956036
5,5-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]thian-3-amine
CID 79955251
N-[2-(ethoxymethyl)phenyl]-5,5-dimethylthian-3-amine
CID 79958221
5,5-dimethyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)thian-3-amine
CID 79953476
N-(4,5-dimethoxy-2-methylphenyl)-5,5-dimethylthian-3-amine
CID 79958697
N-(2-fluoro-4-methylphenyl)-5,5-dimethylthian-3-amine
CID 79955065
5,5-dimethyl-N-[2-(1,2,4-triazol-1-yl)phenyl]thian-3-amine
CID 79958612
N-(2-chloro-4-iodophenyl)-5,5-dimethylthian-3-amine
CID 79958215
N-(4-bromophenyl)-5,5-dimethylthian-3-amine
CID 79955508

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-(2-methylphenyl)thian-3-amine?
The IUPAC name of 5,5-dimethyl-N-(2-methylphenyl)thian-3-amine (CID 79956043) is 5,5-dimethyl-N-(2-methylphenyl)thian-3-amine.
What is the SMILES notation for 5,5-dimethyl-N-(2-methylphenyl)thian-3-amine?
The canonical SMILES for 5,5-dimethyl-N-(2-methylphenyl)thian-3-amine is Cc1ccccc1NC1CSCC(C)(C)C1.
What is the InChIKey of 5,5-dimethyl-N-(2-methylphenyl)thian-3-amine?
The InChIKey is UPFUVQOLYFCORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-11-6-4-5-7-13(11)15-12-8-14(2,3)10-16-9-12/h4-7,12,15H,8-10H2,1-3H3.
What are the key properties of 5,5-dimethyl-N-(2-methylphenyl)thian-3-amine?
5,5-dimethyl-N-(2-methylphenyl)thian-3-amine has a molecular weight of 235.40 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-(2-methylphenyl)thian-3-amine is sourced from PubChem (CID 79956043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).