N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine

C9H14N2S3 — CID 122557869

IUPACN-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine
SMILESc1nc(CNC2CSCCSC2)cs1
InChIInChI=1S/C9H14N2S3/c1-2-13-6-9(5-12-1)10-3-8-4-14-7-11-8/h4,7,9-10H,1-3,5-6H2
InChIKeyYIDCOVJMTMHUFY-UHFFFAOYSA-N
MW246.43 g/mol
LogP2.08
Rot. Bonds3

About N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine

N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine (PubChem CID 122557869) has the molecular formula C9H14N2S3 and a molecular weight of 246.43 g/mol. Its IUPAC name is N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine.

Molecular Properties

Compound NameN-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine
PubChem CID122557869
Molecular FormulaC9H14N2S3
Molecular Weight246.43 g/mol
Exact Mass246.03
IUPAC NameN-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine
SMILESc1nc(CNC2CSCCSC2)cs1
InChIInChI=1S/C9H14N2S3/c1-2-13-6-9(5-12-1)10-3-8-4-14-7-11-8/h4,7,9-10H,1-3,5-6H2
InChIKeyYIDCOVJMTMHUFY-UHFFFAOYSA-N
XLogP2.08
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-thiazol-4-ylmethyl)thiolan-3-amine
CID 63830032
N-(1,3-thiazol-4-ylmethyl)cyclooctanamine
CID 60687158
2,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)-1,3-dioxan-5-amine
CID 104588940
8-methyl-N-(1,3-thiazol-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 63831483
3-[(2-methylpropan-2-yl)oxy]-N-(1,3-thiazol-4-ylmethyl)cyclobutan-1-amine
CID 115971767
4-ethyl-N-(1,3-thiazol-4-ylmethyl)cycloheptan-1-amine
CID 65088346
5-chloro-N-(1,3-thiazol-4-ylmethyl)-2,3-dihydro-1H-inden-2-amine
CID 81334093
2-cyclohexyl-N-(1,3-thiazol-4-ylmethyl)cyclohexan-1-amine
CID 63830392
3-(3-methylphenyl)-N-(1,3-thiazol-4-ylmethyl)cyclobutan-1-amine
CID 63831294
N-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]methyl]cyclopropanamine
CID 79781522
5,5-dimethyl-N-[2-(1,3-thiazol-4-yl)ethyl]thian-3-amine
CID 79959217
1,3-thiazol-4-ylmethylhydrazine;dihydrochloride
CID 133057420

Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine?
The IUPAC name of N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine (CID 122557869) is N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine.
What is the SMILES notation for N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine?
The canonical SMILES for N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine is c1nc(CNC2CSCCSC2)cs1.
What is the InChIKey of N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine?
The InChIKey is YIDCOVJMTMHUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S3/c1-2-13-6-9(5-12-1)10-3-8-4-14-7-11-8/h4,7,9-10H,1-3,5-6H2.
What are the key properties of N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine?
N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine has a molecular weight of 246.43 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine is sourced from PubChem (CID 122557869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).