(2Z)-2-[9-(4-methyl-1,4-diazepan-1-yl)-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile

C18H18N4S2 — CID 13101164

IUPAC(2Z)-2-[9-(4-methyl-1,4-diazepan-1-yl)-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile
SMILESCN1CCCN(C2=Nc3cscc3/C(=C\C#N)c3cscc32)CC1
InChIInChI=1S/C18H18N4S2/c1-21-5-2-6-22(8-7-21)18-16-11-23-9-14(16)13(3-4-19)15-10-24-12-17(15)20-18/h3,9-12H,2,5-8H2,1H3/b13-3-
InChIKeyKKDSHLFBUDDOQK-DXNYSGJVSA-N
MW354.50 g/mol
LogP3.79
Rot. Bonds

About (2Z)-2-[9-(4-methyl-1,4-diazepan-1-yl)-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile

(2Z)-2-[9-(4-methyl-1,4-diazepan-1-yl)-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile (PubChem CID 13101164) has the molecular formula C18H18N4S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is (2Z)-2-[9-(4-methyl-1,4-diazepan-1-yl)-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[9-(4-methyl-1,4-diazepan-1-yl)-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile
PubChem CID13101164
Molecular FormulaC18H18N4S2
Molecular Weight354.50 g/mol
Exact Mass354.10
IUPAC Name(2Z)-2-[9-(4-methyl-1,4-diazepan-1-yl)-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile
SMILESCN1CCCN(C2=Nc3cscc3/C(=C\C#N)c3cscc32)CC1
InChIInChI=1S/C18H18N4S2/c1-21-5-2-6-22(8-7-21)18-16-11-23-9-14(16)13(3-4-19)15-10-24-12-17(15)20-18/h3,9-12H,2,5-8H2,1H3/b13-3-
InChIKeyKKDSHLFBUDDOQK-DXNYSGJVSA-N
XLogP3.79
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2Z)-2-[9-(4-methyl-1,4-diazepan-1-yl)-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[9-(4-methyl-1,4-diazepan-1-yl)-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-[9-(4-methyl-1,4-diazepan-1-yl)-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile (CID 13101164) is (2Z)-2-[9-(4-methyl-1,4-diazepan-1-yl)-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-[9-(4-methyl-1,4-diazepan-1-yl)-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-[9-(4-methyl-1,4-diazepan-1-yl)-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile is CN1CCCN(C2=Nc3cscc3/C(=C\C#N)c3cscc32)CC1.
What is the InChIKey of (2Z)-2-[9-(4-methyl-1,4-diazepan-1-yl)-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile?
The InChIKey is KKDSHLFBUDDOQK-DXNYSGJVSA-N. The full InChI is InChI=1S/C18H18N4S2/c1-21-5-2-6-22(8-7-21)18-16-11-23-9-14(16)13(3-4-19)15-10-24-12-17(15)20-18/h3,9-12H,2,5-8H2,1H3/b13-3-.
What are the key properties of (2Z)-2-[9-(4-methyl-1,4-diazepan-1-yl)-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile?
(2Z)-2-[9-(4-methyl-1,4-diazepan-1-yl)-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile has a molecular weight of 354.50 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[9-(4-methyl-1,4-diazepan-1-yl)-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile is sourced from PubChem (CID 13101164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).