3-[methyl-[(1-methylindol-3-yl)methyl]amino]propane-1-thiol

C14H20N2S — CID 115225013

IUPAC3-[methyl-[(1-methylindol-3-yl)methyl]amino]propane-1-thiol
SMILESCN(CCCS)Cc1cn(C)c2ccccc12
InChIInChI=1S/C14H20N2S/c1-15(8-5-9-17)10-12-11-16(2)14-7-4-3-6-13(12)14/h3-4,6-7,11,17H,5,8-10H2,1-2H3
InChIKeyUNIBVYPXGAKSNN-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.93
Rot. Bonds5

About 3-[methyl-[(1-methylindol-3-yl)methyl]amino]propane-1-thiol

3-[methyl-[(1-methylindol-3-yl)methyl]amino]propane-1-thiol (PubChem CID 115225013) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 3-[methyl-[(1-methylindol-3-yl)methyl]amino]propane-1-thiol.

Molecular Properties

Compound Name3-[methyl-[(1-methylindol-3-yl)methyl]amino]propane-1-thiol
PubChem CID115225013
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name3-[methyl-[(1-methylindol-3-yl)methyl]amino]propane-1-thiol
SMILESCN(CCCS)Cc1cn(C)c2ccccc12
InChIInChI=1S/C14H20N2S/c1-15(8-5-9-17)10-12-11-16(2)14-7-4-3-6-13(12)14/h3-4,6-7,11,17H,5,8-10H2,1-2H3
InChIKeyUNIBVYPXGAKSNN-UHFFFAOYSA-N
XLogP2.93
TPSA8.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N'-dimethyl-N,N'-bis[(1-methylindol-3-yl)methyl]propane-1,3-diamine
CID 140589591
1-[methyl-[(1-methylindol-3-yl)methyl]amino]propan-2-one
CID 115234876
2,2-dimethyl-3-[methyl-[(1-methylindol-3-yl)methyl]amino]propan-1-ol
CID 115135394
2-amino-3-[methyl-[(1-methylindol-3-yl)methyl]amino]propanoic acid
CID 115240773
N-methyl-N-[(1-methylindol-3-yl)methyl]-2-oxoacetamide
CID 115166394
1-[[methyl-[(1-methylindol-3-yl)methyl]amino]methyl]cyclopropane-1-carbonitrile
CID 115242386
2-N-methyl-2-N-[(1-methylindol-3-yl)methyl]benzene-1,2-diamine
CID 115124520
N-(hydrazinylmethyl)-N-methyl-2-(1-methylindol-3-yl)ethanamine
CID 115261290
N-(methoxymethyl)-N-methyl-2-(1-methylindol-3-yl)ethanamine
CID 115259030
N-methyl-N-[(1-methylindol-3-yl)methyl]-1-pyrrolidin-2-ylmethanamine
CID 106602546
2-[2-(1-methylindol-3-yl)ethylamino]ethanethiol
CID 115224231
N-methyl-2-(1-methylindol-3-yl)acetohydrazide
CID 116844810

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(1-methylindol-3-yl)methyl]amino]propane-1-thiol?
The IUPAC name of 3-[methyl-[(1-methylindol-3-yl)methyl]amino]propane-1-thiol (CID 115225013) is 3-[methyl-[(1-methylindol-3-yl)methyl]amino]propane-1-thiol.
What is the SMILES notation for 3-[methyl-[(1-methylindol-3-yl)methyl]amino]propane-1-thiol?
The canonical SMILES for 3-[methyl-[(1-methylindol-3-yl)methyl]amino]propane-1-thiol is CN(CCCS)Cc1cn(C)c2ccccc12.
What is the InChIKey of 3-[methyl-[(1-methylindol-3-yl)methyl]amino]propane-1-thiol?
The InChIKey is UNIBVYPXGAKSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-15(8-5-9-17)10-12-11-16(2)14-7-4-3-6-13(12)14/h3-4,6-7,11,17H,5,8-10H2,1-2H3.
What are the key properties of 3-[methyl-[(1-methylindol-3-yl)methyl]amino]propane-1-thiol?
3-[methyl-[(1-methylindol-3-yl)methyl]amino]propane-1-thiol has a molecular weight of 248.39 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(1-methylindol-3-yl)methyl]amino]propane-1-thiol is sourced from PubChem (CID 115225013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).