N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine

C14H21NS — CID 80600045

IUPACN-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine
SMILESCc1ccc(CNCC2CCCCS2)cc1
InChIInChI=1S/C14H21NS/c1-12-5-7-13(8-6-12)10-15-11-14-4-2-3-9-16-14/h5-8,14-15H,2-4,9-11H2,1H3
InChIKeySXHTVFNITOGZOQ-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.37
Rot. Bonds4

About N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine

N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine (PubChem CID 80600045) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine
PubChem CID80600045
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC NameN-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine
SMILESCc1ccc(CNCC2CCCCS2)cc1
InChIInChI=1S/C14H21NS/c1-12-5-7-13(8-6-12)10-15-11-14-4-2-3-9-16-14/h5-8,14-15H,2-4,9-11H2,1H3
InChIKeySXHTVFNITOGZOQ-UHFFFAOYSA-N
XLogP3.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80599864
2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid
CID 103257966
N-[(4-cyclopropylphenyl)methyl]-1-(thiolan-2-yl)methanamine
CID 80584022
2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol
CID 80599861
N-[(3-chlorophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80601357
N-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80594881
N-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine
CID 80600459
1-cyclobutyl-N-[(4-methylphenyl)methyl]methanamine
CID 43298526
N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(thian-2-yl)methanamine
CID 80600144
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600848
1-(2-methylcyclohexyl)-N-[(4-methylphenyl)methyl]methanamine
CID 63455202
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(thian-2-yl)methanamine
CID 80596452

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine?
The IUPAC name of N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine (CID 80600045) is N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine?
The canonical SMILES for N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine is Cc1ccc(CNCC2CCCCS2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine?
The InChIKey is SXHTVFNITOGZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-12-5-7-13(8-6-12)10-15-11-14-4-2-3-9-16-14/h5-8,14-15H,2-4,9-11H2,1H3.
What are the key properties of N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine?
N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine has a molecular weight of 235.40 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine is sourced from PubChem (CID 80600045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).