2-methyl-N-(4-methylphenyl)thian-3-amine

C13H19NS — CID 79957900

IUPAC2-methyl-N-(4-methylphenyl)thian-3-amine
SMILESCc1ccc(NC2CCCSC2C)cc1
InChIInChI=1S/C13H19NS/c1-10-5-7-12(8-6-10)14-13-4-3-9-15-11(13)2/h5-8,11,13-14H,3-4,9H2,1-2H3
InChIKeyIMXSWGKRHXFDLH-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.69
Rot. Bonds2

About 2-methyl-N-(4-methylphenyl)thian-3-amine

2-methyl-N-(4-methylphenyl)thian-3-amine (PubChem CID 79957900) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 2-methyl-N-(4-methylphenyl)thian-3-amine.

Molecular Properties

Compound Name2-methyl-N-(4-methylphenyl)thian-3-amine
PubChem CID79957900
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name2-methyl-N-(4-methylphenyl)thian-3-amine
SMILESCc1ccc(NC2CCCSC2C)cc1
InChIInChI=1S/C13H19NS/c1-10-5-7-12(8-6-10)14-13-4-3-9-15-11(13)2/h5-8,11,13-14H,3-4,9H2,1-2H3
InChIKeyIMXSWGKRHXFDLH-UHFFFAOYSA-N
XLogP3.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,4-dimethylphenyl)-2-methylthian-3-amine
CID 79957620
N-[4-[(2-methylthian-3-yl)amino]phenyl]methanesulfonamide
CID 79957384
4-[(2-methylthian-3-yl)amino]benzenesulfonamide
CID 79956808
(1R)-2-(4-methylanilino)cyclohexan-1-ol
CID 134547011
trans-(1S,2S)-2-(4-methylanilino)cyclopentan-1-ol
CID 93345908
2-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]thian-3-amine
CID 79957578
2-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]thian-3-amine
CID 79957920
2-methyl-N-(3-methylphenyl)thiolan-3-amine
CID 102671005
2-fluoro-5-[(2-methylthian-3-yl)amino]benzonitrile
CID 79957768
N-(2,6-dichlorophenyl)-2-methylthian-3-amine
CID 79957419
[3-[(2-methylthian-3-yl)amino]phenyl]methanol
CID 79957294
N-[4-(difluoromethylsulfanyl)phenyl]-2-methylthiolan-3-amine
CID 102671126

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4-methylphenyl)thian-3-amine?
The IUPAC name of 2-methyl-N-(4-methylphenyl)thian-3-amine (CID 79957900) is 2-methyl-N-(4-methylphenyl)thian-3-amine.
What is the SMILES notation for 2-methyl-N-(4-methylphenyl)thian-3-amine?
The canonical SMILES for 2-methyl-N-(4-methylphenyl)thian-3-amine is Cc1ccc(NC2CCCSC2C)cc1.
What is the InChIKey of 2-methyl-N-(4-methylphenyl)thian-3-amine?
The InChIKey is IMXSWGKRHXFDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-10-5-7-12(8-6-10)14-13-4-3-9-15-11(13)2/h5-8,11,13-14H,3-4,9H2,1-2H3.
What are the key properties of 2-methyl-N-(4-methylphenyl)thian-3-amine?
2-methyl-N-(4-methylphenyl)thian-3-amine has a molecular weight of 221.37 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4-methylphenyl)thian-3-amine is sourced from PubChem (CID 79957900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).