N-[(1-methylindol-3-yl)methyl]-1-(thian-2-yl)methanamine

C16H22N2S — CID 107235936

IUPACN-[(1-methylindol-3-yl)methyl]-1-(thian-2-yl)methanamine
SMILESCn1cc(CNCC2CCCCS2)c2ccccc21
InChIInChI=1S/C16H22N2S/c1-18-12-13(15-7-2-3-8-16(15)18)10-17-11-14-6-4-5-9-19-14/h2-3,7-8,12,14,17H,4-6,9-11H2,1H3
InChIKeyQMVPJOLIUGVXOX-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.55
Rot. Bonds4

About N-[(1-methylindol-3-yl)methyl]-1-(thian-2-yl)methanamine

N-[(1-methylindol-3-yl)methyl]-1-(thian-2-yl)methanamine (PubChem CID 107235936) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-[(1-methylindol-3-yl)methyl]-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-[(1-methylindol-3-yl)methyl]-1-(thian-2-yl)methanamine
PubChem CID107235936
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC NameN-[(1-methylindol-3-yl)methyl]-1-(thian-2-yl)methanamine
SMILESCn1cc(CNCC2CCCCS2)c2ccccc21
InChIInChI=1S/C16H22N2S/c1-18-12-13(15-7-2-3-8-16(15)18)10-17-11-14-6-4-5-9-19-14/h2-3,7-8,12,14,17H,4-6,9-11H2,1H3
InChIKeyQMVPJOLIUGVXOX-UHFFFAOYSA-N
XLogP3.55
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-methylindol-3-yl)methyl]-1-piperidin-2-ylmethanamine
CID 115209330
N-(naphthalen-1-ylmethyl)-1-(thian-2-yl)methanamine
CID 80594885
N-[(1,3-dimethylindol-2-yl)methyl]-1-(thiolan-2-yl)methanamine
CID 107235935
2-cyclohexyl-N-[(1-methylindol-3-yl)methyl]ethanamine
CID 107235324
N-[(1-methylbenzimidazol-2-yl)methyl]-1-(thian-2-yl)methanamine
CID 80601341
2-cyclobutyl-N-[(1-methylindol-3-yl)methyl]ethanamine
CID 107236202
1-cyclohex-3-en-1-yl-N-[(1-methylindol-3-yl)methyl]methanamine
CID 107235576
N-cyclopentyloxy-1-(1-methylindol-3-yl)methanamine
CID 107236114
N-methyl-N'-[(1-methylindol-3-yl)methyl]methanediamine
CID 115226846
1-(thian-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 80594996
(1S)-1-cyclohexyl-N-[(1-methylindol-3-yl)methyl]ethanamine
CID 107235981
2-[(1-methylindol-3-yl)methylamino]cycloheptan-1-ol
CID 107236127

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylindol-3-yl)methyl]-1-(thian-2-yl)methanamine?
The IUPAC name of N-[(1-methylindol-3-yl)methyl]-1-(thian-2-yl)methanamine (CID 107235936) is N-[(1-methylindol-3-yl)methyl]-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-[(1-methylindol-3-yl)methyl]-1-(thian-2-yl)methanamine?
The canonical SMILES for N-[(1-methylindol-3-yl)methyl]-1-(thian-2-yl)methanamine is Cn1cc(CNCC2CCCCS2)c2ccccc21.
What is the InChIKey of N-[(1-methylindol-3-yl)methyl]-1-(thian-2-yl)methanamine?
The InChIKey is QMVPJOLIUGVXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-18-12-13(15-7-2-3-8-16(15)18)10-17-11-14-6-4-5-9-19-14/h2-3,7-8,12,14,17H,4-6,9-11H2,1H3.
What are the key properties of N-[(1-methylindol-3-yl)methyl]-1-(thian-2-yl)methanamine?
N-[(1-methylindol-3-yl)methyl]-1-(thian-2-yl)methanamine has a molecular weight of 274.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylindol-3-yl)methyl]-1-(thian-2-yl)methanamine is sourced from PubChem (CID 107235936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).