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

C18H29NS2 — CID 115387979

IUPACN-[(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C(C)C)cc1)C1SCCSC1CC
InChIInChI=1S/C18H29NS2/c1-5-16-18(21-12-11-20-16)17(19-6-2)15-9-7-14(8-10-15)13(3)4/h7-10,13,16-19H,5-6,11-12H2,1-4H3
InChIKeyGQNOEALLHQSATL-UHFFFAOYSA-N
MW323.57 g/mol
LogP5.09
Rot. Bonds6

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

N-[(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine (PubChem CID 115387979) has the molecular formula C18H29NS2 and a molecular weight of 323.57 g/mol. Its IUPAC name is N-[(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
PubChem CID115387979
Molecular FormulaC18H29NS2
Molecular Weight323.57 g/mol
Exact Mass323.17
IUPAC NameN-[(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C(C)C)cc1)C1SCCSC1CC
InChIInChI=1S/C18H29NS2/c1-5-16-18(21-12-11-20-16)17(19-6-2)15-9-7-14(8-10-15)13(3)4/h7-10,13,16-19H,5-6,11-12H2,1-4H3
InChIKeyGQNOEALLHQSATL-UHFFFAOYSA-N
XLogP5.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.57
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-[(3-ethyl-1,4-dithian-2-yl)-(6-methyl-3-pyridinyl)methyl]ethanamine
CID 115388066
N-[(3-ethyl-1,4-dithian-2-yl)-(5-methyl-3-pyridinyl)methyl]ethanamine
CID 115388086
1-(3-ethyl-1,4-dithian-2-yl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 113299723
[(4-tert-butylphenyl)-(3-ethyl-1,4-dithian-2-yl)methyl]hydrazine
CID 105260045
N-[cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]ethanamine
CID 106654169
N-[(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 103395777
N-[(3,5-difluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 115388261
N-[(2,2-dimethylcyclopropyl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 107001147
1-(3,4-dimethoxyphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 115387707
N-[(3-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 107360084
(3-ethyl-1,4-dithian-2-yl)-(4-methylphenyl)methanamine
CID 115387500
(3-ethyl-1,4-dithian-2-yl)-(4-propylphenyl)methanamine
CID 115387540

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine (CID 115387979) is N-[(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine is CCNC(c1ccc(C(C)C)cc1)C1SCCSC1CC.
What is the InChIKey of N-[(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine?
The InChIKey is GQNOEALLHQSATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS2/c1-5-16-18(21-12-11-20-16)17(19-6-2)15-9-7-14(8-10-15)13(3)4/h7-10,13,16-19H,5-6,11-12H2,1-4H3.
What are the key properties of N-[(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine?
N-[(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine has a molecular weight of 323.57 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine is sourced from PubChem (CID 115387979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).