1-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-cyclohexylthiourea

C23H28ClN3O2S — CID 92844135

IUPAC1-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-cyclohexylthiourea
SMILESCCOc1cc(/C=N\NC(=S)NC2CCCCC2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H28ClN3O2S/c1-2-28-22-14-18(15-25-27-23(30)26-20-6-4-3-5-7-20)10-13-21(22)29-16-17-8-11-19(24)12-9-17/h8-15,20H,2-7,16H2,1H3,(H2,26,27,30)/b25-15-
InChIKeyLQPKZQRNFWFWJT-MYYYXRDXSA-N
MW446.02 g/mol
LogP5.45
Rot. Bonds8

About 1-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-cyclohexylthiourea

1-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-cyclohexylthiourea (PubChem CID 92844135) has the molecular formula C23H28ClN3O2S and a molecular weight of 446.02 g/mol. Its IUPAC name is 1-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-cyclohexylthiourea
PubChem CID92844135
Molecular FormulaC23H28ClN3O2S
Molecular Weight446.02 g/mol
Exact Mass445.16
IUPAC Name1-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-cyclohexylthiourea
SMILESCCOc1cc(/C=N\NC(=S)NC2CCCCC2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H28ClN3O2S/c1-2-28-22-14-18(15-25-27-23(30)26-20-6-4-3-5-7-20)10-13-21(22)29-16-17-8-11-19(24)12-9-17/h8-15,20H,2-7,16H2,1H3,(H2,26,27,30)/b25-15-
InChIKeyLQPKZQRNFWFWJT-MYYYXRDXSA-N
XLogP5.45
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.02
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-cyclohexylthiourea
CID 45055337
1-cyclohexyl-3-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 112538633
1-cyclohexyl-3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]thiourea
CID 4216944
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(cyclohexylamino)acetamide
CID 126380848
1-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea
CID 110339920
1-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea
CID 112538617
1-cyclohexyl-3-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 7933914
1-cyclohexyl-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 5397037
1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 717820
1-cyclohexyl-3-[(E)-(4-ethylphenyl)methylideneamino]thiourea
CID 42991509
1-cyclohexyl-3-[(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 19169990
1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 20998516

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-cyclohexylthiourea?
The IUPAC name of 1-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-cyclohexylthiourea (CID 92844135) is 1-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-cyclohexylthiourea is CCOc1cc(/C=N\NC(=S)NC2CCCCC2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-cyclohexylthiourea?
The InChIKey is LQPKZQRNFWFWJT-MYYYXRDXSA-N. The full InChI is InChI=1S/C23H28ClN3O2S/c1-2-28-22-14-18(15-25-27-23(30)26-20-6-4-3-5-7-20)10-13-21(22)29-16-17-8-11-19(24)12-9-17/h8-15,20H,2-7,16H2,1H3,(H2,26,27,30)/b25-15-.
What are the key properties of 1-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-cyclohexylthiourea?
1-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-cyclohexylthiourea has a molecular weight of 446.02 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-cyclohexylthiourea is sourced from PubChem (CID 92844135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).