1-(3,4-dimethoxyphenyl)-3-[(4-phenylcyclohexylidene)amino]thiourea

C21H25N3O2S — CID 9216435

IUPAC1-(3,4-dimethoxyphenyl)-3-[(4-phenylcyclohexylidene)amino]thiourea
SMILESCOc1ccc(NC(=S)NN=C2CCC(c3ccccc3)CC2)cc1OC
InChIInChI=1S/C21H25N3O2S/c1-25-19-13-12-18(14-20(19)26-2)22-21(27)24-23-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-7,12-14,16H,8-11H2,1-2H3,(H2,22,24,27)/b23-17-
InChIKeyJQZMMUITKMZONB-QJOMJCCJSA-N
MW383.52 g/mol
LogP4.70
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-3-[(4-phenylcyclohexylidene)amino]thiourea

1-(3,4-dimethoxyphenyl)-3-[(4-phenylcyclohexylidene)amino]thiourea (PubChem CID 9216435) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[(4-phenylcyclohexylidene)amino]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[(4-phenylcyclohexylidene)amino]thiourea
PubChem CID9216435
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[(4-phenylcyclohexylidene)amino]thiourea
SMILESCOc1ccc(NC(=S)NN=C2CCC(c3ccccc3)CC2)cc1OC
InChIInChI=1S/C21H25N3O2S/c1-25-19-13-12-18(14-20(19)26-2)22-21(27)24-23-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-7,12-14,16H,8-11H2,1-2H3,(H2,22,24,27)/b23-17-
InChIKeyJQZMMUITKMZONB-QJOMJCCJSA-N
XLogP4.70
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.70
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-(4-methoxyphenyl)-3-[(4-methylcyclohexylidene)amino]thiourea
CID 7934003
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-phenylpropylideneamino]thiourea
CID 9216358
N-(3,4-dimethoxyphenyl)-3-phenylazepane-1-carboxamide
CID 90608592
1-[(4-phenylcyclohexylidene)amino]-3-prop-2-enylthiourea
CID 3291503
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-(2-methoxyphenyl)ethylideneamino]thiourea
CID 9216367
N-[(3,4-dimethoxyphenyl)carbamothioyl]cyclopropanecarboxamide
CID 54781579
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
1-(3,4-dimethoxyphenyl)-3-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea
CID 8980300
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
1-(cyclododecylideneamino)-3-(2-methoxyphenyl)thiourea
CID 4134522
2-(4-methoxyphenyl)-N-[(4-phenylcyclohexylidene)amino]acetamide
CID 4075219
1-(3,4-dimethoxyphenyl)-3-[2-[(3R)-3-phenylpyrrolidin-1-yl]ethyl]urea
CID 97453201

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(4-phenylcyclohexylidene)amino]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(4-phenylcyclohexylidene)amino]thiourea (CID 9216435) is 1-(3,4-dimethoxyphenyl)-3-[(4-phenylcyclohexylidene)amino]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[(4-phenylcyclohexylidene)amino]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[(4-phenylcyclohexylidene)amino]thiourea is COc1ccc(NC(=S)NN=C2CCC(c3ccccc3)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[(4-phenylcyclohexylidene)amino]thiourea?
The InChIKey is JQZMMUITKMZONB-QJOMJCCJSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-25-19-13-12-18(14-20(19)26-2)22-21(27)24-23-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-7,12-14,16H,8-11H2,1-2H3,(H2,22,24,27)/b23-17-.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[(4-phenylcyclohexylidene)amino]thiourea?
1-(3,4-dimethoxyphenyl)-3-[(4-phenylcyclohexylidene)amino]thiourea has a molecular weight of 383.52 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[(4-phenylcyclohexylidene)amino]thiourea is sourced from PubChem (CID 9216435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).