1-(6-ethylsulfanyl-3-pyridinyl)-1,4-diazepane

C12H19N3S — CID 10799900

IUPAC1-(6-ethylsulfanyl-3-pyridinyl)-1,4-diazepane
SMILESCCSc1ccc(N2CCCNCC2)cn1
InChIInChI=1S/C12H19N3S/c1-2-16-12-5-4-11(10-14-12)15-8-3-6-13-7-9-15/h4-5,10,13H,2-3,6-9H2,1H3
InChIKeyGOLBTOIFBMVFTQ-UHFFFAOYSA-N
MW237.37 g/mol
LogP1.99
Rot. Bonds3

About 1-(6-ethylsulfanyl-3-pyridinyl)-1,4-diazepane

1-(6-ethylsulfanyl-3-pyridinyl)-1,4-diazepane (PubChem CID 10799900) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 1-(6-ethylsulfanyl-3-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(6-ethylsulfanyl-3-pyridinyl)-1,4-diazepane
PubChem CID10799900
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name1-(6-ethylsulfanyl-3-pyridinyl)-1,4-diazepane
SMILESCCSc1ccc(N2CCCNCC2)cn1
InChIInChI=1S/C12H19N3S/c1-2-16-12-5-4-11(10-14-12)15-8-3-6-13-7-9-15/h4-5,10,13H,2-3,6-9H2,1H3
InChIKeyGOLBTOIFBMVFTQ-UHFFFAOYSA-N
XLogP1.99
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Pyridin-3-yl-1,4-diazepane
CID 10654891
2-(Phenylsulfanyl)pyridin-3-amine
CID 819361
6-(Phenylsulfanyl)-3-pyridinamine
CID 699576
2-Ethyl-1-pyridin-3-yl-isothiourea; hydrochloride
CID 10631254
1-(5-Phenylsulfanyl-3-pyridinyl)-1,4-diazepane
CID 10850725
6-(Methylsulfanyl)pyridin-3-amine
CID 10261179
1-[5-(Cyclopenta-2,4-dien-1-ylmethylsulfanyl)-3-pyridinyl]-1,4-diazepane
CID 44311192
ethyl N'-pyridin-3-ylcarbamimidothioate;hydrochloride
CID 45260365
6-(Methylsulfonyl)pyridin-3-amine
CID 20038977
1-(3,3-Dimethylbutan-2-yl)-3-(6-methylsulfanyl-3-pyridinyl)thiourea
CID 10446571
2-[2-(Dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]thiazepine-5-thione
CID 13726571
4-(Methylsulfanyl)pyridin-3-amine
CID 15656137

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethylsulfanyl-3-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-(6-ethylsulfanyl-3-pyridinyl)-1,4-diazepane (CID 10799900) is 1-(6-ethylsulfanyl-3-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-(6-ethylsulfanyl-3-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-(6-ethylsulfanyl-3-pyridinyl)-1,4-diazepane is CCSc1ccc(N2CCCNCC2)cn1.
What is the InChIKey of 1-(6-ethylsulfanyl-3-pyridinyl)-1,4-diazepane?
The InChIKey is GOLBTOIFBMVFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-2-16-12-5-4-11(10-14-12)15-8-3-6-13-7-9-15/h4-5,10,13H,2-3,6-9H2,1H3.
What are the key properties of 1-(6-ethylsulfanyl-3-pyridinyl)-1,4-diazepane?
1-(6-ethylsulfanyl-3-pyridinyl)-1,4-diazepane has a molecular weight of 237.37 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethylsulfanyl-3-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 10799900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).