4,4-dimethyl-N-[(2-methylphenyl)methyl]thian-3-amine

C15H23NS — CID 79948692

IUPAC4,4-dimethyl-N-[(2-methylphenyl)methyl]thian-3-amine
SMILESCc1ccccc1CNC1CSCCC1(C)C
InChIInChI=1S/C15H23NS/c1-12-6-4-5-7-13(12)10-16-14-11-17-9-8-15(14,2)3/h4-7,14,16H,8-11H2,1-3H3
InChIKeyCMJUABWZTCOUOM-UHFFFAOYSA-N
MW249.42 g/mol
LogP3.62
Rot. Bonds3

About 4,4-dimethyl-N-[(2-methylphenyl)methyl]thian-3-amine

4,4-dimethyl-N-[(2-methylphenyl)methyl]thian-3-amine (PubChem CID 79948692) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is 4,4-dimethyl-N-[(2-methylphenyl)methyl]thian-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-[(2-methylphenyl)methyl]thian-3-amine
PubChem CID79948692
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC Name4,4-dimethyl-N-[(2-methylphenyl)methyl]thian-3-amine
SMILESCc1ccccc1CNC1CSCCC1(C)C
InChIInChI=1S/C15H23NS/c1-12-6-4-5-7-13(12)10-16-14-11-17-9-8-15(14,2)3/h4-7,14,16H,8-11H2,1-3H3
InChIKeyCMJUABWZTCOUOM-UHFFFAOYSA-N
XLogP3.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-4,4-dimethylthian-3-amine
CID 79949049
[4-[[(4,4-dimethylthian-3-yl)amino]methyl]phenyl]methanol
CID 107229911
N-[2-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine
CID 106259675
N-[(4-methoxyphenyl)methyl]-4,4-dimethylthian-3-amine
CID 79952105
3-[[(4,4-dimethylthian-3-yl)amino]methyl]benzonitrile
CID 79949035
4,4-dimethyl-N-[(3-nitrophenyl)methyl]thian-3-amine
CID 79948620
N-(4,4-dimethylthian-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
CID 79951098
4,4-dimethyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]thian-3-amine
CID 79954962
4,4-dimethyl-N-[(1-methylcyclopentyl)methyl]thian-3-amine
CID 79948969
2-[(4,4-dimethylthian-3-yl)amino]-2-phenylethanol
CID 79947872
4,4-dimethyl-N-naphthalen-2-ylthian-3-amine
CID 79951922
trans-(1R,2R)-1-N,2-N-bis[(2-methylphenyl)methyl]cyclohexane-1,2-diamine
CID 15739492

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-[(2-methylphenyl)methyl]thian-3-amine?
The IUPAC name of 4,4-dimethyl-N-[(2-methylphenyl)methyl]thian-3-amine (CID 79948692) is 4,4-dimethyl-N-[(2-methylphenyl)methyl]thian-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-[(2-methylphenyl)methyl]thian-3-amine?
The canonical SMILES for 4,4-dimethyl-N-[(2-methylphenyl)methyl]thian-3-amine is Cc1ccccc1CNC1CSCCC1(C)C.
What is the InChIKey of 4,4-dimethyl-N-[(2-methylphenyl)methyl]thian-3-amine?
The InChIKey is CMJUABWZTCOUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-12-6-4-5-7-13(12)10-16-14-11-17-9-8-15(14,2)3/h4-7,14,16H,8-11H2,1-3H3.
What are the key properties of 4,4-dimethyl-N-[(2-methylphenyl)methyl]thian-3-amine?
4,4-dimethyl-N-[(2-methylphenyl)methyl]thian-3-amine has a molecular weight of 249.42 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-[(2-methylphenyl)methyl]thian-3-amine is sourced from PubChem (CID 79948692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).