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

C16H25NS — CID 113235575

IUPACN-[(4-propan-2-ylphenyl)methyl]-1-(thian-4-yl)methanamine
SMILESCC(C)c1ccc(CNCC2CCSCC2)cc1
InChIInChI=1S/C16H25NS/c1-13(2)16-5-3-14(4-6-16)11-17-12-15-7-9-18-10-8-15/h3-6,13,15,17H,7-12H2,1-2H3
InChIKeyQSPYQDMIOPTWPH-UHFFFAOYSA-N
MW263.45 g/mol
LogP4.04
Rot. Bonds5

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

N-[(4-propan-2-ylphenyl)methyl]-1-(thian-4-yl)methanamine (PubChem CID 113235575) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is N-[(4-propan-2-ylphenyl)methyl]-1-(thian-4-yl)methanamine.

Molecular Properties

Compound NameN-[(4-propan-2-ylphenyl)methyl]-1-(thian-4-yl)methanamine
PubChem CID113235575
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC NameN-[(4-propan-2-ylphenyl)methyl]-1-(thian-4-yl)methanamine
SMILESCC(C)c1ccc(CNCC2CCSCC2)cc1
InChIInChI=1S/C16H25NS/c1-13(2)16-5-3-14(4-6-16)11-17-12-15-7-9-18-10-8-15/h3-6,13,15,17H,7-12H2,1-2H3
InChIKeyQSPYQDMIOPTWPH-UHFFFAOYSA-N
XLogP4.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-methylphenyl)methyl]-1-(thian-4-yl)methanamine
CID 113344536
2-methoxy-4-[(thian-4-ylmethylamino)methyl]phenol
CID 115978573
N-[(4-propan-2-ylphenyl)methyl]ethanamine;hydrochloride
CID 17331855
N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131239
1-(3,5-dimethylcyclohex-3-en-1-yl)-N-[(4-propan-2-ylphenyl)methyl]methanamine
CID 103276706
1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115720001
4-[[(4-propan-2-ylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962692
1-(oxolan-2-yl)-N-[(4-propan-2-ylphenyl)methyl]methanamine;hydrochloride
CID 6462943
N-[(2-methylquinolin-6-yl)methyl]-1-(thian-4-yl)methanamine
CID 105378694
N-[(4-propan-2-ylphenyl)methyl]cyclopropanamine
CID 4723387
1-[(4-propan-2-ylphenyl)methylamino]propan-2-ol
CID 4723365
N-[(4-pentoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295288

Frequently Asked Questions

What is the IUPAC name of N-[(4-propan-2-ylphenyl)methyl]-1-(thian-4-yl)methanamine?
The IUPAC name of N-[(4-propan-2-ylphenyl)methyl]-1-(thian-4-yl)methanamine (CID 113235575) is N-[(4-propan-2-ylphenyl)methyl]-1-(thian-4-yl)methanamine.
What is the SMILES notation for N-[(4-propan-2-ylphenyl)methyl]-1-(thian-4-yl)methanamine?
The canonical SMILES for N-[(4-propan-2-ylphenyl)methyl]-1-(thian-4-yl)methanamine is CC(C)c1ccc(CNCC2CCSCC2)cc1.
What is the InChIKey of N-[(4-propan-2-ylphenyl)methyl]-1-(thian-4-yl)methanamine?
The InChIKey is QSPYQDMIOPTWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-13(2)16-5-3-14(4-6-16)11-17-12-15-7-9-18-10-8-15/h3-6,13,15,17H,7-12H2,1-2H3.
What are the key properties of N-[(4-propan-2-ylphenyl)methyl]-1-(thian-4-yl)methanamine?
N-[(4-propan-2-ylphenyl)methyl]-1-(thian-4-yl)methanamine has a molecular weight of 263.45 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-propan-2-ylphenyl)methyl]-1-(thian-4-yl)methanamine is sourced from PubChem (CID 113235575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).