4-(1-thia-3-azaspiro[4.4]non-2-en-2-ylamino)naphthalene-1-carbonitrile

C18H17N3S — CID 18316013

IUPAC4-(1-thia-3-azaspiro[4.4]non-2-en-2-ylamino)naphthalene-1-carbonitrile
SMILESN#Cc1ccc(NC2=NCC3(CCCC3)S2)c2ccccc12
InChIInChI=1S/C18H17N3S/c19-11-13-7-8-16(15-6-2-1-5-14(13)15)21-17-20-12-18(22-17)9-3-4-10-18/h1-2,5-8H,3-4,9-10,12H2,(H,20,21)
InChIKeyDIDMVJMEHZDMNS-UHFFFAOYSA-N
MW307.42 g/mol
LogP4.54
Rot. Bonds1

About 4-(1-thia-3-azaspiro[4.4]non-2-en-2-ylamino)naphthalene-1-carbonitrile

4-(1-thia-3-azaspiro[4.4]non-2-en-2-ylamino)naphthalene-1-carbonitrile (PubChem CID 18316013) has the molecular formula C18H17N3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-(1-thia-3-azaspiro[4.4]non-2-en-2-ylamino)naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-(1-thia-3-azaspiro[4.4]non-2-en-2-ylamino)naphthalene-1-carbonitrile
PubChem CID18316013
Molecular FormulaC18H17N3S
Molecular Weight307.42 g/mol
Exact Mass307.11
IUPAC Name4-(1-thia-3-azaspiro[4.4]non-2-en-2-ylamino)naphthalene-1-carbonitrile
SMILESN#Cc1ccc(NC2=NCC3(CCCC3)S2)c2ccccc12
InChIInChI=1S/C18H17N3S/c19-11-13-7-8-16(15-6-2-1-5-14(13)15)21-17-20-12-18(22-17)9-3-4-10-18/h1-2,5-8H,3-4,9-10,12H2,(H,20,21)
InChIKeyDIDMVJMEHZDMNS-UHFFFAOYSA-N
XLogP4.54
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1-thia-3-azaspiro[4.4]non-2-en-2-ylamino)naphthalene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1-thia-3-azaspiro[4.4]non-2-en-2-ylamino)naphthalene-1-carbonitrile?
The IUPAC name of 4-(1-thia-3-azaspiro[4.4]non-2-en-2-ylamino)naphthalene-1-carbonitrile (CID 18316013) is 4-(1-thia-3-azaspiro[4.4]non-2-en-2-ylamino)naphthalene-1-carbonitrile.
What is the SMILES notation for 4-(1-thia-3-azaspiro[4.4]non-2-en-2-ylamino)naphthalene-1-carbonitrile?
The canonical SMILES for 4-(1-thia-3-azaspiro[4.4]non-2-en-2-ylamino)naphthalene-1-carbonitrile is N#Cc1ccc(NC2=NCC3(CCCC3)S2)c2ccccc12.
What is the InChIKey of 4-(1-thia-3-azaspiro[4.4]non-2-en-2-ylamino)naphthalene-1-carbonitrile?
The InChIKey is DIDMVJMEHZDMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3S/c19-11-13-7-8-16(15-6-2-1-5-14(13)15)21-17-20-12-18(22-17)9-3-4-10-18/h1-2,5-8H,3-4,9-10,12H2,(H,20,21).
What are the key properties of 4-(1-thia-3-azaspiro[4.4]non-2-en-2-ylamino)naphthalene-1-carbonitrile?
4-(1-thia-3-azaspiro[4.4]non-2-en-2-ylamino)naphthalene-1-carbonitrile has a molecular weight of 307.42 g/mol, XLogP of 4.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-thia-3-azaspiro[4.4]non-2-en-2-ylamino)naphthalene-1-carbonitrile is sourced from PubChem (CID 18316013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).