4-buta-1,3-dien-2-yl-1,2-dimethyl-1,4-diazepane-5-thiol

C11H20N2S — CID 168983767

IUPAC4-buta-1,3-dien-2-yl-1,2-dimethyl-1,4-diazepane-5-thiol
SMILESC=CC(=C)N1CC(C)N(C)CCC1S
InChIInChI=1S/C11H20N2S/c1-5-9(2)13-8-10(3)12(4)7-6-11(13)14/h5,10-11,14H,1-2,6-8H2,3-4H3
InChIKeyPULZIQJSFJYLPH-UHFFFAOYSA-N
MW212.36 g/mol
LogP1.97
Rot. Bonds2

About 4-buta-1,3-dien-2-yl-1,2-dimethyl-1,4-diazepane-5-thiol

4-buta-1,3-dien-2-yl-1,2-dimethyl-1,4-diazepane-5-thiol (PubChem CID 168983767) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 4-buta-1,3-dien-2-yl-1,2-dimethyl-1,4-diazepane-5-thiol.

Molecular Properties

Compound Name4-buta-1,3-dien-2-yl-1,2-dimethyl-1,4-diazepane-5-thiol
PubChem CID168983767
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name4-buta-1,3-dien-2-yl-1,2-dimethyl-1,4-diazepane-5-thiol
SMILESC=CC(=C)N1CC(C)N(C)CCC1S
InChIInChI=1S/C11H20N2S/c1-5-9(2)13-8-10(3)12(4)7-6-11(13)14/h5,10-11,14H,1-2,6-8H2,3-4H3
InChIKeyPULZIQJSFJYLPH-UHFFFAOYSA-N
XLogP1.97
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-buta-1,3-dien-2-yl-1,2-dimethyl-1,4-diazepane-5-thiol?
The IUPAC name of 4-buta-1,3-dien-2-yl-1,2-dimethyl-1,4-diazepane-5-thiol (CID 168983767) is 4-buta-1,3-dien-2-yl-1,2-dimethyl-1,4-diazepane-5-thiol.
What is the SMILES notation for 4-buta-1,3-dien-2-yl-1,2-dimethyl-1,4-diazepane-5-thiol?
The canonical SMILES for 4-buta-1,3-dien-2-yl-1,2-dimethyl-1,4-diazepane-5-thiol is C=CC(=C)N1CC(C)N(C)CCC1S.
What is the InChIKey of 4-buta-1,3-dien-2-yl-1,2-dimethyl-1,4-diazepane-5-thiol?
The InChIKey is PULZIQJSFJYLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-5-9(2)13-8-10(3)12(4)7-6-11(13)14/h5,10-11,14H,1-2,6-8H2,3-4H3.
What are the key properties of 4-buta-1,3-dien-2-yl-1,2-dimethyl-1,4-diazepane-5-thiol?
4-buta-1,3-dien-2-yl-1,2-dimethyl-1,4-diazepane-5-thiol has a molecular weight of 212.36 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-1,3-dien-2-yl-1,2-dimethyl-1,4-diazepane-5-thiol is sourced from PubChem (CID 168983767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).