1-(2,5-dimethylphenyl)-N-(thian-2-ylmethyl)ethanamine

C16H25NS — CID 80600271

IUPAC1-(2,5-dimethylphenyl)-N-(thian-2-ylmethyl)ethanamine
SMILESCc1ccc(C)c(C(C)NCC2CCCCS2)c1
InChIInChI=1S/C16H25NS/c1-12-7-8-13(2)16(10-12)14(3)17-11-15-6-4-5-9-18-15/h7-8,10,14-15,17H,4-6,9,11H2,1-3H3
InChIKeyZBOAILGPUBHPGV-UHFFFAOYSA-N
MW263.45 g/mol
LogP4.24
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-N-(thian-2-ylmethyl)ethanamine

1-(2,5-dimethylphenyl)-N-(thian-2-ylmethyl)ethanamine (PubChem CID 80600271) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-N-(thian-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-N-(thian-2-ylmethyl)ethanamine
PubChem CID80600271
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name1-(2,5-dimethylphenyl)-N-(thian-2-ylmethyl)ethanamine
SMILESCc1ccc(C)c(C(C)NCC2CCCCS2)c1
InChIInChI=1S/C16H25NS/c1-12-7-8-13(2)16(10-12)14(3)17-11-15-6-4-5-9-18-15/h7-8,10,14-15,17H,4-6,9,11H2,1-3H3
InChIKeyZBOAILGPUBHPGV-UHFFFAOYSA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600563
2-[1-(thian-2-ylmethylamino)ethyl]phenol
CID 80596152
1-(2,5-dimethylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107131699
5-fluoro-2-[1-(thian-2-ylmethylamino)ethyl]phenol
CID 80601318
1-(3,5-dimethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 81343587
1-(2,5-dimethylphenyl)-N-(oxan-4-ylmethyl)ethanamine
CID 62385424
1-(2,5-dimethylthiophen-3-yl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80583978
4-methyl-2-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 80595363
1-(1,3-dimethylpyrazol-4-yl)-N-(thian-2-ylmethyl)ethanamine
CID 80600445
N-(thian-2-ylmethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 80601126
2-cyclopropyl-N-[1-(2,5-dimethylphenyl)ethyl]propan-1-amine
CID 115641493
1-(2,5-dimethylphenyl)-N-[2-(oxolan-2-yl)ethyl]ethanamine
CID 54917016

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-N-(thian-2-ylmethyl)ethanamine?
The IUPAC name of 1-(2,5-dimethylphenyl)-N-(thian-2-ylmethyl)ethanamine (CID 80600271) is 1-(2,5-dimethylphenyl)-N-(thian-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-N-(thian-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(2,5-dimethylphenyl)-N-(thian-2-ylmethyl)ethanamine is Cc1ccc(C)c(C(C)NCC2CCCCS2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-N-(thian-2-ylmethyl)ethanamine?
The InChIKey is ZBOAILGPUBHPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-12-7-8-13(2)16(10-12)14(3)17-11-15-6-4-5-9-18-15/h7-8,10,14-15,17H,4-6,9,11H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-N-(thian-2-ylmethyl)ethanamine?
1-(2,5-dimethylphenyl)-N-(thian-2-ylmethyl)ethanamine has a molecular weight of 263.45 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-N-(thian-2-ylmethyl)ethanamine is sourced from PubChem (CID 80600271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).