1-cyclohexyl-3-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]thiourea

C23H28N4O4S — CID 110529768

IUPAC1-cyclohexyl-3-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]thiourea
SMILESCOc1cc(/C=N\NC(=S)NC2CCCCC2)cc([N+](=O)[O-])c1OCc1ccccc1C
InChIInChI=1S/C23H28N4O4S/c1-16-8-6-7-9-18(16)15-31-22-20(27(28)29)12-17(13-21(22)30-2)14-24-26-23(32)25-19-10-4-3-5-11-19/h6-9,12-14,19H,3-5,10-11,15H2,1-2H3,(H2,25,26,32)/b24-14-
InChIKeyMMQSXBUOOZNXFM-OYKKKHCWSA-N
MW456.57 g/mol
LogP4.62
Rot. Bonds8

About 1-cyclohexyl-3-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]thiourea

1-cyclohexyl-3-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]thiourea (PubChem CID 110529768) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]thiourea
PubChem CID110529768
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name1-cyclohexyl-3-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]thiourea
SMILESCOc1cc(/C=N\NC(=S)NC2CCCCC2)cc([N+](=O)[O-])c1OCc1ccccc1C
InChIInChI=1S/C23H28N4O4S/c1-16-8-6-7-9-18(16)15-31-22-20(27(28)29)12-17(13-21(22)30-2)14-24-26-23(32)25-19-10-4-3-5-11-19/h6-9,12-14,19H,3-5,10-11,15H2,1-2H3,(H2,25,26,32)/b24-14-
InChIKeyMMQSXBUOOZNXFM-OYKKKHCWSA-N
XLogP4.62
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-cyclohexyl-3-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 110530252
[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]urea
CID 110535239
N-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]pentanamide
CID 110506854
4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
CID 7933877
2-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]guanidine
CID 110535319
1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 136733261
1-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
CID 110534785
1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea
CID 6904278
1-cyclohexyl-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 5397037
1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 717820
(NZ)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]thiophene-2-sulfonamide
CID 110518538
[(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6872608

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]thiourea (CID 110529768) is 1-cyclohexyl-3-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]thiourea is COc1cc(/C=N\NC(=S)NC2CCCCC2)cc([N+](=O)[O-])c1OCc1ccccc1C.
What is the InChIKey of 1-cyclohexyl-3-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]thiourea?
The InChIKey is MMQSXBUOOZNXFM-OYKKKHCWSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-16-8-6-7-9-18(16)15-31-22-20(27(28)29)12-17(13-21(22)30-2)14-24-26-23(32)25-19-10-4-3-5-11-19/h6-9,12-14,19H,3-5,10-11,15H2,1-2H3,(H2,25,26,32)/b24-14-.
What are the key properties of 1-cyclohexyl-3-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]thiourea?
1-cyclohexyl-3-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]thiourea has a molecular weight of 456.57 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]thiourea is sourced from PubChem (CID 110529768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).