5-[(Z)-but-2-en-2-yl]-2,7-dimethyl-3-[[(Z)-pent-2-en-2-yl]sulfanylmethyl]-6H-1,4-diazepine

C17H26N2S — CID 143718214

IUPAC5-[(Z)-but-2-en-2-yl]-2,7-dimethyl-3-[[(Z)-pent-2-en-2-yl]sulfanylmethyl]-6H-1,4-diazepine
SMILESC/C=C(/C)C1=NC(CS/C(C)=C\CC)=C(C)N=C(C)C1
InChIInChI=1S/C17H26N2S/c1-7-9-14(5)20-11-17-15(6)18-13(4)10-16(19-17)12(3)8-2/h8-9H,7,10-11H2,1-6H3/b12-8-,14-9-
InChIKeySQGWDWBXZDVHBG-RXAUVDRZSA-N
MW290.48 g/mol
LogP5.54
Rot. Bonds5

About 5-[(Z)-but-2-en-2-yl]-2,7-dimethyl-3-[[(Z)-pent-2-en-2-yl]sulfanylmethyl]-6H-1,4-diazepine

5-[(Z)-but-2-en-2-yl]-2,7-dimethyl-3-[[(Z)-pent-2-en-2-yl]sulfanylmethyl]-6H-1,4-diazepine (PubChem CID 143718214) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 5-[(Z)-but-2-en-2-yl]-2,7-dimethyl-3-[[(Z)-pent-2-en-2-yl]sulfanylmethyl]-6H-1,4-diazepine.

Molecular Properties

Compound Name5-[(Z)-but-2-en-2-yl]-2,7-dimethyl-3-[[(Z)-pent-2-en-2-yl]sulfanylmethyl]-6H-1,4-diazepine
PubChem CID143718214
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name5-[(Z)-but-2-en-2-yl]-2,7-dimethyl-3-[[(Z)-pent-2-en-2-yl]sulfanylmethyl]-6H-1,4-diazepine
SMILESC/C=C(/C)C1=NC(CS/C(C)=C\CC)=C(C)N=C(C)C1
InChIInChI=1S/C17H26N2S/c1-7-9-14(5)20-11-17-15(6)18-13(4)10-16(19-17)12(3)8-2/h8-9H,7,10-11H2,1-6H3/b12-8-,14-9-
InChIKeySQGWDWBXZDVHBG-RXAUVDRZSA-N
XLogP5.54
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.48
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[(Z)-but-2-en-2-yl]-2,7-dimethyl-3-[[(Z)-pent-2-en-2-yl]sulfanylmethyl]-6H-1,4-diazepine with MolForge

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Related Compounds

(Z)-3-N-[(Z)-2-ethenylsulfanylbut-2-enyl]-4-ethyl-5-N-methylidenehex-4-ene-3,5-diimine
CID 143331689

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-but-2-en-2-yl]-2,7-dimethyl-3-[[(Z)-pent-2-en-2-yl]sulfanylmethyl]-6H-1,4-diazepine?
The IUPAC name of 5-[(Z)-but-2-en-2-yl]-2,7-dimethyl-3-[[(Z)-pent-2-en-2-yl]sulfanylmethyl]-6H-1,4-diazepine (CID 143718214) is 5-[(Z)-but-2-en-2-yl]-2,7-dimethyl-3-[[(Z)-pent-2-en-2-yl]sulfanylmethyl]-6H-1,4-diazepine.
What is the SMILES notation for 5-[(Z)-but-2-en-2-yl]-2,7-dimethyl-3-[[(Z)-pent-2-en-2-yl]sulfanylmethyl]-6H-1,4-diazepine?
The canonical SMILES for 5-[(Z)-but-2-en-2-yl]-2,7-dimethyl-3-[[(Z)-pent-2-en-2-yl]sulfanylmethyl]-6H-1,4-diazepine is C/C=C(/C)C1=NC(CS/C(C)=C\CC)=C(C)N=C(C)C1.
What is the InChIKey of 5-[(Z)-but-2-en-2-yl]-2,7-dimethyl-3-[[(Z)-pent-2-en-2-yl]sulfanylmethyl]-6H-1,4-diazepine?
The InChIKey is SQGWDWBXZDVHBG-RXAUVDRZSA-N. The full InChI is InChI=1S/C17H26N2S/c1-7-9-14(5)20-11-17-15(6)18-13(4)10-16(19-17)12(3)8-2/h8-9H,7,10-11H2,1-6H3/b12-8-,14-9-.
What are the key properties of 5-[(Z)-but-2-en-2-yl]-2,7-dimethyl-3-[[(Z)-pent-2-en-2-yl]sulfanylmethyl]-6H-1,4-diazepine?
5-[(Z)-but-2-en-2-yl]-2,7-dimethyl-3-[[(Z)-pent-2-en-2-yl]sulfanylmethyl]-6H-1,4-diazepine has a molecular weight of 290.48 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-but-2-en-2-yl]-2,7-dimethyl-3-[[(Z)-pent-2-en-2-yl]sulfanylmethyl]-6H-1,4-diazepine is sourced from PubChem (CID 143718214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).