2-(1,3-diazepan-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile

C14H15N3S — CID 11265368

IUPAC2-(1,3-diazepan-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile
SMILESN#CC(C(=S)c1ccccc1)=C1NCCCCN1
InChIInChI=1S/C14H15N3S/c15-10-12(14-16-8-4-5-9-17-14)13(18)11-6-2-1-3-7-11/h1-3,6-7,16-17H,4-5,8-9H2
InChIKeyOQLBCPOSHCSPOF-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.11
Rot. Bonds2

About 2-(1,3-diazepan-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile

2-(1,3-diazepan-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile (PubChem CID 11265368) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-(1,3-diazepan-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile.

Molecular Properties

Compound Name2-(1,3-diazepan-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile
PubChem CID11265368
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name2-(1,3-diazepan-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile
SMILESN#CC(C(=S)c1ccccc1)=C1NCCCCN1
InChIInChI=1S/C14H15N3S/c15-10-12(14-16-8-4-5-9-17-14)13(18)11-6-2-1-3-7-11/h1-3,6-7,16-17H,4-5,8-9H2
InChIKeyOQLBCPOSHCSPOF-UHFFFAOYSA-N
XLogP2.11
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-diazepan-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile?
The IUPAC name of 2-(1,3-diazepan-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile (CID 11265368) is 2-(1,3-diazepan-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile.
What is the SMILES notation for 2-(1,3-diazepan-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile?
The canonical SMILES for 2-(1,3-diazepan-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile is N#CC(C(=S)c1ccccc1)=C1NCCCCN1.
What is the InChIKey of 2-(1,3-diazepan-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile?
The InChIKey is OQLBCPOSHCSPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c15-10-12(14-16-8-4-5-9-17-14)13(18)11-6-2-1-3-7-11/h1-3,6-7,16-17H,4-5,8-9H2.
What are the key properties of 2-(1,3-diazepan-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile?
2-(1,3-diazepan-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile has a molecular weight of 257.36 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-diazepan-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile is sourced from PubChem (CID 11265368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).