N-[(3-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine

C14H22ClNS3 — CID 107360084

IUPACN-[(3-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1sccc1Cl)C1SCCSC1CC
InChIInChI=1S/C14H22ClNS3/c1-3-6-16-12(13-10(15)5-7-18-13)14-11(4-2)17-8-9-19-14/h5,7,11-12,14,16H,3-4,6,8-9H2,1-2H3
InChIKeyLOJKSHWYVYMERT-UHFFFAOYSA-N
MW335.99 g/mol
LogP5.07
Rot. Bonds6

About N-[(3-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine

N-[(3-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine (PubChem CID 107360084) has the molecular formula C14H22ClNS3 and a molecular weight of 335.99 g/mol. Its IUPAC name is N-[(3-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine
PubChem CID107360084
Molecular FormulaC14H22ClNS3
Molecular Weight335.99 g/mol
Exact Mass335.06
IUPAC NameN-[(3-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1sccc1Cl)C1SCCSC1CC
InChIInChI=1S/C14H22ClNS3/c1-3-6-16-12(13-10(15)5-7-18-13)14-11(4-2)17-8-9-19-14/h5,7,11-12,14,16H,3-4,6,8-9H2,1-2H3
InChIKeyLOJKSHWYVYMERT-UHFFFAOYSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.99
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

3-[(3-ethyl-1,4-dithian-2-yl)-(propylamino)methyl]pyridin-2-amine
CID 115388238
N-[(3,5-difluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 115388261
N-[(3-ethyl-1,4-dithian-2-yl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 115388266
N-[(3-ethyl-1,4-dithian-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 115388258
N-[cycloocten-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 106654173
N-[1-(3-chlorothiophen-2-yl)-2,2-difluoroethyl]propan-1-amine
CID 107361897
N-[(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 115387979
(3-ethyl-1,4-dithian-2-yl)-(3-methylthiophen-2-yl)methanamine
CID 115387497
N-[(3-chlorothiophen-2-yl)-(thiolan-2-yl)methyl]ethanamine
CID 107360038
N-[(3-chlorothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine
CID 105016857
N-[(3-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine
CID 80529572
N-[1-(3-ethyl-1,4-dithian-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 115388237

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine (CID 107360084) is N-[(3-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine is CCCNC(c1sccc1Cl)C1SCCSC1CC.
What is the InChIKey of N-[(3-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine?
The InChIKey is LOJKSHWYVYMERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNS3/c1-3-6-16-12(13-10(15)5-7-18-13)14-11(4-2)17-8-9-19-14/h5,7,11-12,14,16H,3-4,6,8-9H2,1-2H3.
What are the key properties of N-[(3-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine?
N-[(3-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine has a molecular weight of 335.99 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 107360084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).