1-(1,3-benzodioxol-5-yl)-N-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamine

C15H18N2O2S2 — CID 64648038

IUPAC1-(1,3-benzodioxol-5-yl)-N-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamine
SMILESCCNC(CSc1nc(C)cs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H18N2O2S2/c1-3-16-12(8-21-15-17-10(2)7-20-15)11-4-5-13-14(6-11)19-9-18-13/h4-7,12,16H,3,8-9H2,1-2H3
InChIKeyXKIXBADQKQZKHU-UHFFFAOYSA-N
MW322.46 g/mol
LogP3.62
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-N-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamine

1-(1,3-benzodioxol-5-yl)-N-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamine (PubChem CID 64648038) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamine
PubChem CID64648038
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamine
SMILESCCNC(CSc1nc(C)cs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H18N2O2S2/c1-3-16-12(8-21-15-17-10(2)7-20-15)11-4-5-13-14(6-11)19-9-18-13/h4-7,12,16H,3,8-9H2,1-2H3
InChIKeyXKIXBADQKQZKHU-UHFFFAOYSA-N
XLogP3.62
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzodioxol-5-yl)-N-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamine with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-ethyl-2-(3-methoxypropylsulfanyl)ethanamine
CID 64628475
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)ethyl]sulfanylbutan-2-ol
CID 107772568
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
2-butan-2-ylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine
CID 64613831
N-[1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
CID 64620244
2-[2-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethyl]pyridazin-3-one
CID 62849772
2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine
CID 64609651
1-(1,3-benzodioxol-5-yl)-N-ethyl-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine
CID 66274557
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propylsulfanylethanamine
CID 64615340
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
N-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine
CID 43489246
1-(1,3-benzodioxol-5-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 103777111

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamine (CID 64648038) is 1-(1,3-benzodioxol-5-yl)-N-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamine is CCNC(CSc1nc(C)cs1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamine?
The InChIKey is XKIXBADQKQZKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-3-16-12(8-21-15-17-10(2)7-20-15)11-4-5-13-14(6-11)19-9-18-13/h4-7,12,16H,3,8-9H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamine?
1-(1,3-benzodioxol-5-yl)-N-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamine has a molecular weight of 322.46 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamine is sourced from PubChem (CID 64648038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).