1-cyclohexyl-3-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]thiourea

C22H26N4O4S — CID 110530252

IUPAC1-cyclohexyl-3-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N\NC(=S)NC2CCCCC2)cc([N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C22H26N4O4S/c1-29-20-13-17(14-23-25-22(31)24-18-10-6-3-7-11-18)12-19(26(27)28)21(20)30-15-16-8-4-2-5-9-16/h2,4-5,8-9,12-14,18H,3,6-7,10-11,15H2,1H3,(H2,24,25,31)/b23-14-
InChIKeyVSGXTCVDHFRWIT-UCQKPKSFSA-N
MW442.54 g/mol
LogP4.31
Rot. Bonds8

About 1-cyclohexyl-3-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]thiourea

1-cyclohexyl-3-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]thiourea (PubChem CID 110530252) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]thiourea
PubChem CID110530252
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name1-cyclohexyl-3-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N\NC(=S)NC2CCCCC2)cc([N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C22H26N4O4S/c1-29-20-13-17(14-23-25-22(31)24-18-10-6-3-7-11-18)12-19(26(27)28)21(20)30-15-16-8-4-2-5-9-16/h2,4-5,8-9,12-14,18H,3,6-7,10-11,15H2,1H3,(H2,24,25,31)/b23-14-
InChIKeyVSGXTCVDHFRWIT-UCQKPKSFSA-N
XLogP4.31
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.31
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-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]thiourea
CID 110529768
4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
CID 7933877
4-hydroxy-N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110509401
N-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 142496937
1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 136733261
2-(4-aminophenyl)-N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 110515122
N-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110509605
1-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
CID 110534785
2-amino-N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 110510231
N-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841922
1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea
CID 6904278
N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
CID 110531698

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]thiourea (CID 110530252) is 1-cyclohexyl-3-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]thiourea is COc1cc(/C=N\NC(=S)NC2CCCCC2)cc([N+](=O)[O-])c1OCc1ccccc1.
What is the InChIKey of 1-cyclohexyl-3-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]thiourea?
The InChIKey is VSGXTCVDHFRWIT-UCQKPKSFSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-29-20-13-17(14-23-25-22(31)24-18-10-6-3-7-11-18)12-19(26(27)28)21(20)30-15-16-8-4-2-5-9-16/h2,4-5,8-9,12-14,18H,3,6-7,10-11,15H2,1H3,(H2,24,25,31)/b23-14-.
What are the key properties of 1-cyclohexyl-3-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]thiourea?
1-cyclohexyl-3-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]thiourea has a molecular weight of 442.54 g/mol, XLogP of 4.31, 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-5-nitro-4-phenylmethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 110530252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).