1-(3-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)ethanamine

C13H18ClNS2 — CID 113262624

IUPAC1-(3-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)ethanamine
SMILESCC(NCC1CSCCS1)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNS2/c1-10(11-3-2-4-12(14)7-11)15-8-13-9-16-5-6-17-13/h2-4,7,10,13,15H,5-6,8-9H2,1H3
InChIKeyTWAXGRCALHROGX-UHFFFAOYSA-N
MW287.88 g/mol
LogP3.84
Rot. Bonds4

About 1-(3-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)ethanamine

1-(3-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)ethanamine (PubChem CID 113262624) has the molecular formula C13H18ClNS2 and a molecular weight of 287.88 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)ethanamine
PubChem CID113262624
Molecular FormulaC13H18ClNS2
Molecular Weight287.88 g/mol
Exact Mass287.06
IUPAC Name1-(3-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)ethanamine
SMILESCC(NCC1CSCCS1)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNS2/c1-10(11-3-2-4-12(14)7-11)15-8-13-9-16-5-6-17-13/h2-4,7,10,13,15H,5-6,8-9H2,1H3
InChIKeyTWAXGRCALHROGX-UHFFFAOYSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.88
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chlorophenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115625455
N-(1,4-dithian-2-ylmethyl)-1-pyridin-3-ylethanamine
CID 115886460
N-(1,4-dithian-2-ylmethyl)-1-(3-fluoro-4-methylphenyl)ethanamine
CID 115727305
1-(2,5-dichlorothiophen-3-yl)-N-(1,4-dithian-2-ylmethyl)ethanamine
CID 113262622
(1S)-1-(3-chlorophenyl)-N-(cyclopentylmethyl)ethanamine
CID 81366631
1-(4-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)propan-1-amine
CID 115727444
1-[4-(difluoromethoxy)phenyl]-N-(1,4-dithian-2-ylmethyl)ethanamine
CID 115727418
(1R)-1-(3-chlorophenyl)-N-(2-cyclopropylethyl)ethanamine
CID 81371851
[1-(3-chlorophenyl)ethylamino]methanethiol
CID 88942824
(1S)-1-(3-chlorophenyl)-N-[(3,3-difluorocyclopentyl)methyl]ethanamine
CID 114223881
N-[1-(3-chlorophenyl)ethyl]-2-phenylpropan-1-amine
CID 43080383
1-(3-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907396

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)ethanamine?
The IUPAC name of 1-(3-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)ethanamine (CID 113262624) is 1-(3-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(3-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)ethanamine is CC(NCC1CSCCS1)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)ethanamine?
The InChIKey is TWAXGRCALHROGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNS2/c1-10(11-3-2-4-12(14)7-11)15-8-13-9-16-5-6-17-13/h2-4,7,10,13,15H,5-6,8-9H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)ethanamine?
1-(3-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)ethanamine has a molecular weight of 287.88 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)ethanamine is sourced from PubChem (CID 113262624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).