[(Z)-[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]thiourea

C21H31N3S — CID 16724970

About [(Z)-[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]thiourea

[(Z)-[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]thiourea (PubChem CID 16724970) has the molecular formula C21H31N3S and a molecular weight of 357.57 g/mol. Its IUPAC name is [(Z)-[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]thiourea.

Molecular Properties

• Compound Name: [(Z)-[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]thiourea
• PubChem CID: 16724970
• Molecular Formula: C21H31N3S
• Molecular Weight: 357.57 g/mol
• Exact Mass: 357.22
• IUPAC Name: [(Z)-[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]thiourea
• SMILES: CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=N/NC(N)=S)C(C)(C)CCC1
• InChI: InChI=1S/C21H31N3S/c1-16(8-6-9-17(2)13-15-23-24-20(22)25)11-12-19-18(3)10-7-14-21(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3,(H3,22,24,25)/b9-6+,12-11+,16-8-,17-13+,23-15-
• InChIKey: JQKGIPVMXHVEOF-QBCRHDKISA-N
• XLogP: 5.34
• TPSA: 50.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	357.57
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]thiourea?

The IUPAC name of [(Z)-[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]thiourea (CID 16724970) is [(Z)-[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]thiourea.

What is the SMILES notation for [(Z)-[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]thiourea?

The canonical SMILES for [(Z)-[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]thiourea is CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=N/NC(N)=S)C(C)(C)CCC1.

What is the InChIKey of [(Z)-[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]thiourea?

The InChIKey is JQKGIPVMXHVEOF-QBCRHDKISA-N. The full InChI is InChI=1S/C21H31N3S/c1-16(8-6-9-17(2)13-15-23-24-20(22)25)11-12-19-18(3)10-7-14-21(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3,(H3,22,24,25)/b9-6+,12-11+,16-8-,17-13+,23-15-.

What are the key properties of [(Z)-[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]thiourea?

[(Z)-[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]thiourea has a molecular weight of 357.57 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]thiourea is sourced from PubChem (CID 16724970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).