1-(2-phenylethyl)-3-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea

C18H25N3S — CID 6062131

IUPAC1-(2-phenylethyl)-3-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea
SMILESCC1=C/C(=N\NC(=S)NCCc2ccccc2)CC(C)(C)C1
InChIInChI=1S/C18H25N3S/c1-14-11-16(13-18(2,3)12-14)20-21-17(22)19-10-9-15-7-5-4-6-8-15/h4-8,11H,9-10,12-13H2,1-3H3,(H2,19,21,22)/b20-16+
InChIKeyWOZBNOZJIKZKLX-CAPFRKAQSA-N
MW315.49 g/mol
LogP3.82
Rot. Bonds4

About 1-(2-phenylethyl)-3-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea

1-(2-phenylethyl)-3-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea (PubChem CID 6062131) has the molecular formula C18H25N3S and a molecular weight of 315.49 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea
PubChem CID6062131
Molecular FormulaC18H25N3S
Molecular Weight315.49 g/mol
Exact Mass315.18
IUPAC Name1-(2-phenylethyl)-3-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea
SMILESCC1=C/C(=N\NC(=S)NCCc2ccccc2)CC(C)(C)C1
InChIInChI=1S/C18H25N3S/c1-14-11-16(13-18(2,3)12-14)20-21-17(22)19-10-9-15-7-5-4-6-8-15/h4-8,11H,9-10,12-13H2,1-3H3,(H2,19,21,22)/b20-16+
InChIKeyWOZBNOZJIKZKLX-CAPFRKAQSA-N
XLogP3.82
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea?
The IUPAC name of 1-(2-phenylethyl)-3-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea (CID 6062131) is 1-(2-phenylethyl)-3-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea.
What is the SMILES notation for 1-(2-phenylethyl)-3-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea?
The canonical SMILES for 1-(2-phenylethyl)-3-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea is CC1=C/C(=N\NC(=S)NCCc2ccccc2)CC(C)(C)C1.
What is the InChIKey of 1-(2-phenylethyl)-3-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea?
The InChIKey is WOZBNOZJIKZKLX-CAPFRKAQSA-N. The full InChI is InChI=1S/C18H25N3S/c1-14-11-16(13-18(2,3)12-14)20-21-17(22)19-10-9-15-7-5-4-6-8-15/h4-8,11H,9-10,12-13H2,1-3H3,(H2,19,21,22)/b20-16+.
What are the key properties of 1-(2-phenylethyl)-3-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea?
1-(2-phenylethyl)-3-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea has a molecular weight of 315.49 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea is sourced from PubChem (CID 6062131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).