N-[3-(2,3-dihydroindol-1-yl)propyl]-4,4-dimethylthian-3-amine

C18H28N2S — CID 79954468

IUPACN-[3-(2,3-dihydroindol-1-yl)propyl]-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1NCCCN1CCc2ccccc21
InChIInChI=1S/C18H28N2S/c1-18(2)9-13-21-14-17(18)19-10-5-11-20-12-8-15-6-3-4-7-16(15)20/h3-4,6-7,17,19H,5,8-14H2,1-2H3
InChIKeyLAYOMHJIPYLTAY-UHFFFAOYSA-N
MW304.50 g/mol
LogP3.56
Rot. Bonds5

About N-[3-(2,3-dihydroindol-1-yl)propyl]-4,4-dimethylthian-3-amine

N-[3-(2,3-dihydroindol-1-yl)propyl]-4,4-dimethylthian-3-amine (PubChem CID 79954468) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is N-[3-(2,3-dihydroindol-1-yl)propyl]-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[3-(2,3-dihydroindol-1-yl)propyl]-4,4-dimethylthian-3-amine
PubChem CID79954468
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC NameN-[3-(2,3-dihydroindol-1-yl)propyl]-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1NCCCN1CCc2ccccc21
InChIInChI=1S/C18H28N2S/c1-18(2)9-13-21-14-17(18)19-10-5-11-20-12-8-15-6-3-4-7-16(15)20/h3-4,6-7,17,19H,5,8-14H2,1-2H3
InChIKeyLAYOMHJIPYLTAY-UHFFFAOYSA-N
XLogP3.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2,3-dihydroindol-1-yl)propyl]cyclopropanamine
CID 60867490
N-[3-(2,3-dihydroindol-1-yl)propyl]-5-methylthiolan-3-amine
CID 79942253
N-(4,4-dimethylthian-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
CID 79951098
N-[3-(2,3-dihydroindol-1-yl)propyl]piperidin-4-amine
CID 54902685
N-[3-(2,3-dihydroindol-1-yl)propyl]formamide
CID 64990492
N-[3-(2,3-dihydroindol-1-yl)propyl]thiomorpholine-3-carboxamide
CID 82896756
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4,4-dimethylthian-3-amine
CID 114536290
1-butyl-2,3-dihydroindole
CID 4167209
N-[3-(2,3-dihydroindol-1-yl)propyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105363806
3-(2,3-dihydroindol-1-yl)-N-(2-methoxyethyl)propan-1-amine
CID 62569832
1-(3-pyrrolidin-1-ylpropyl)-2,3-dihydroindole
CID 82081939
N-[3-(2,3-dihydroindol-1-yl)propyl]heptan-4-amine
CID 43111286

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydroindol-1-yl)propyl]-4,4-dimethylthian-3-amine?
The IUPAC name of N-[3-(2,3-dihydroindol-1-yl)propyl]-4,4-dimethylthian-3-amine (CID 79954468) is N-[3-(2,3-dihydroindol-1-yl)propyl]-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-[3-(2,3-dihydroindol-1-yl)propyl]-4,4-dimethylthian-3-amine?
The canonical SMILES for N-[3-(2,3-dihydroindol-1-yl)propyl]-4,4-dimethylthian-3-amine is CC1(C)CCSCC1NCCCN1CCc2ccccc21.
What is the InChIKey of N-[3-(2,3-dihydroindol-1-yl)propyl]-4,4-dimethylthian-3-amine?
The InChIKey is LAYOMHJIPYLTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2S/c1-18(2)9-13-21-14-17(18)19-10-5-11-20-12-8-15-6-3-4-7-16(15)20/h3-4,6-7,17,19H,5,8-14H2,1-2H3.
What are the key properties of N-[3-(2,3-dihydroindol-1-yl)propyl]-4,4-dimethylthian-3-amine?
N-[3-(2,3-dihydroindol-1-yl)propyl]-4,4-dimethylthian-3-amine has a molecular weight of 304.50 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dihydroindol-1-yl)propyl]-4,4-dimethylthian-3-amine is sourced from PubChem (CID 79954468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).