N-[(4-methoxyphenyl)methyl]-4,4-dimethylthian-3-amine

C15H23NOS — CID 79952105

IUPACN-[(4-methoxyphenyl)methyl]-4,4-dimethylthian-3-amine
SMILESCOc1ccc(CNC2CSCCC2(C)C)cc1
InChIInChI=1S/C15H23NOS/c1-15(2)8-9-18-11-14(15)16-10-12-4-6-13(17-3)7-5-12/h4-7,14,16H,8-11H2,1-3H3
InChIKeyIYQUHMMXEVPHNW-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.32
Rot. Bonds4

About N-[(4-methoxyphenyl)methyl]-4,4-dimethylthian-3-amine

N-[(4-methoxyphenyl)methyl]-4,4-dimethylthian-3-amine (PubChem CID 79952105) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4,4-dimethylthian-3-amine
PubChem CID79952105
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC NameN-[(4-methoxyphenyl)methyl]-4,4-dimethylthian-3-amine
SMILESCOc1ccc(CNC2CSCCC2(C)C)cc1
InChIInChI=1S/C15H23NOS/c1-15(2)8-9-18-11-14(15)16-10-12-4-6-13(17-3)7-5-12/h4-7,14,16H,8-11H2,1-3H3
InChIKeyIYQUHMMXEVPHNW-UHFFFAOYSA-N
XLogP3.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[[(4,4-dimethylthian-3-yl)amino]methyl]phenyl]methanol
CID 107229911
4,4-dimethyl-N-[(3-nitrophenyl)methyl]thian-3-amine
CID 79948620
N-[4-(2-methoxyethoxy)phenyl]-4,4-dimethylthian-3-amine
CID 79949028
3-[[(4,4-dimethylthian-3-yl)amino]methyl]benzonitrile
CID 79949035
N-[(6-methoxynaphthalen-2-yl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79866712
N-[2-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine
CID 106259675
3-ethoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclobutan-1-amine
CID 64687156
N-[(2,4-difluorophenyl)methyl]-4,4-dimethylthian-3-amine
CID 79949049
4-[(4-methoxyphenyl)methylamino]-3,3-dimethylcyclohexan-1-one
CID 165167207
N-[2-(difluoromethoxy)-5-methoxyphenyl]-4,4-dimethylthian-3-amine
CID 79954810
4,4-dimethyl-N-naphthalen-2-ylthian-3-amine
CID 79951922
(1S,2R,4S)-N-[(4-methoxyphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride
CID 23619995

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4,4-dimethylthian-3-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4,4-dimethylthian-3-amine (CID 79952105) is N-[(4-methoxyphenyl)methyl]-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4,4-dimethylthian-3-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4,4-dimethylthian-3-amine is COc1ccc(CNC2CSCCC2(C)C)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4,4-dimethylthian-3-amine?
The InChIKey is IYQUHMMXEVPHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-15(2)8-9-18-11-14(15)16-10-12-4-6-13(17-3)7-5-12/h4-7,14,16H,8-11H2,1-3H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-4,4-dimethylthian-3-amine?
N-[(4-methoxyphenyl)methyl]-4,4-dimethylthian-3-amine has a molecular weight of 265.42 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4,4-dimethylthian-3-amine is sourced from PubChem (CID 79952105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).