N-[1-(3-methyl-1,4-dithian-2-yl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine

C13H22N2S3 — CID 112643526

IUPACN-[1-(3-methyl-1,4-dithian-2-yl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cncs1)C1SCCSC1C
InChIInChI=1S/C13H22N2S3/c1-3-4-15-12(7-11-8-14-9-18-11)13-10(2)16-5-6-17-13/h8-10,12-13,15H,3-7H2,1-2H3
InChIKeyHLQWKNIKLJYDGT-UHFFFAOYSA-N
MW302.53 g/mol
LogP3.29
Rot. Bonds6

About N-[1-(3-methyl-1,4-dithian-2-yl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine

N-[1-(3-methyl-1,4-dithian-2-yl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine (PubChem CID 112643526) has the molecular formula C13H22N2S3 and a molecular weight of 302.53 g/mol. Its IUPAC name is N-[1-(3-methyl-1,4-dithian-2-yl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-methyl-1,4-dithian-2-yl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine
PubChem CID112643526
Molecular FormulaC13H22N2S3
Molecular Weight302.53 g/mol
Exact Mass302.09
IUPAC NameN-[1-(3-methyl-1,4-dithian-2-yl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cncs1)C1SCCSC1C
InChIInChI=1S/C13H22N2S3/c1-3-4-15-12(7-11-8-14-9-18-11)13-10(2)16-5-6-17-13/h8-10,12-13,15H,3-7H2,1-2H3
InChIKeyHLQWKNIKLJYDGT-UHFFFAOYSA-N
XLogP3.29
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2,2-dimethylcyclopropyl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 107004920
N-[1-(3-bicyclo[3.1.0]hexanyl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 105030316
N-[2-(2-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387355
N-[1-(2,2-dimethylcyclopentyl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 107190647
N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 115979218
N-[1-(3-methyl-1,4-dithian-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 115387442
N-[1-(3-methyl-1,4-dithian-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115387404
N-[2-(2-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387292
N-[2-(2-chloro-6-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387328
[2-(4-bromothiophen-2-yl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]hydrazine
CID 105259686
N-[1-pyrimidin-2-yl-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 112642835
1-propan-2-ylsulfanyl-N-propyl-3-(1,3-thiazol-5-yl)propan-2-amine
CID 112643118

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methyl-1,4-dithian-2-yl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3-methyl-1,4-dithian-2-yl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine (CID 112643526) is N-[1-(3-methyl-1,4-dithian-2-yl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-methyl-1,4-dithian-2-yl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-methyl-1,4-dithian-2-yl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine is CCCNC(Cc1cncs1)C1SCCSC1C.
What is the InChIKey of N-[1-(3-methyl-1,4-dithian-2-yl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine?
The InChIKey is HLQWKNIKLJYDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S3/c1-3-4-15-12(7-11-8-14-9-18-11)13-10(2)16-5-6-17-13/h8-10,12-13,15H,3-7H2,1-2H3.
What are the key properties of N-[1-(3-methyl-1,4-dithian-2-yl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine?
N-[1-(3-methyl-1,4-dithian-2-yl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine has a molecular weight of 302.53 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methyl-1,4-dithian-2-yl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine is sourced from PubChem (CID 112643526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).