N-prop-2-enylidene-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14-carboximidamide

C22H15N3S — CID 163914218

About N-prop-2-enylidene-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14-carboximidamide

N-prop-2-enylidene-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14-carboximidamide (PubChem CID 163914218) has the molecular formula C22H15N3S and a molecular weight of 353.45 g/mol. Its IUPAC name is N-prop-2-enylidene-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14-carboximidamide.

Molecular Properties

• Compound Name: N-prop-2-enylidene-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14-carboximidamide
• PubChem CID: 163914218
• Molecular Formula: C22H15N3S
• Molecular Weight: 353.45 g/mol
• Exact Mass: 353.10
• IUPAC Name: N-prop-2-enylidene-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14-carboximidamide
• SMILES: [H]/N=C(\N=CC=C)n1c2ccccc2c2c3c(ccc21)sc1ccccc13
• InChI: InChI=1S/C22H15N3S/c1-2-13-24-22(23)25-16-9-5-3-7-14(16)20-17(25)11-12-19-21(20)15-8-4-6-10-18(15)26-19/h2-13,23H,1H2/b23-22+,24-13?
• InChIKey: IACXJTCYYBUJFZ-MIXJOGTJSA-N
• XLogP: 6.20
• TPSA: 41.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	353.45
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-prop-2-enylidene-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14-carboximidamide?

The IUPAC name of N-prop-2-enylidene-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14-carboximidamide (CID 163914218) is N-prop-2-enylidene-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14-carboximidamide.

What is the SMILES notation for N-prop-2-enylidene-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14-carboximidamide?

The canonical SMILES for N-prop-2-enylidene-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14-carboximidamide is [H]/N=C(\N=CC=C)n1c2ccccc2c2c3c(ccc21)sc1ccccc13.

What is the InChIKey of N-prop-2-enylidene-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14-carboximidamide?

The InChIKey is IACXJTCYYBUJFZ-MIXJOGTJSA-N. The full InChI is InChI=1S/C22H15N3S/c1-2-13-24-22(23)25-16-9-5-3-7-14(16)20-17(25)11-12-19-21(20)15-8-4-6-10-18(15)26-19/h2-13,23H,1H2/b23-22+,24-13?.

What are the key properties of N-prop-2-enylidene-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14-carboximidamide?

N-prop-2-enylidene-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14-carboximidamide has a molecular weight of 353.45 g/mol, XLogP of 6.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-prop-2-enylidene-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14-carboximidamide is sourced from PubChem (CID 163914218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).