1-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea

C15H20N4O3S — CID 135816089

IUPAC1-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N4O3S/c1-10-4-2-3-5-12(10)17-15(23)18-16-9-11-6-7-14(20)13(8-11)19(21)22/h6-10,12,20H,2-5H2,1H3,(H2,17,18,23)/b16-9+/t10-,12+/m1/s1
InChIKeyITSNWTHCQYEMFM-CCKCTFHRSA-N
MW336.42 g/mol
LogP2.68
Rot. Bonds4

About 1-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea

1-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea (PubChem CID 135816089) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 1-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
PubChem CID135816089
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name1-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N4O3S/c1-10-4-2-3-5-12(10)17-15(23)18-16-9-11-6-7-14(20)13(8-11)19(21)22/h6-10,12,20H,2-5H2,1H3,(H2,17,18,23)/b16-9+/t10-,12+/m1/s1
InChIKeyITSNWTHCQYEMFM-CCKCTFHRSA-N
XLogP2.68
TPSA99.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 9122037
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 135816092
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
CID 9122061
4-[(Z)-[[(1S,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]benzoate
CID 9122165
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(4-methylphenyl)methylideneamino]thiourea
CID 9122245
N-[4-[(Z)-[[(1S,2S)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 9122032
1-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9122213
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9122277
1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9122279
1-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9121925
1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
CID 9122056
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 9122210

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea (CID 135816089) is 1-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea is C[C@@H]1CCCC[C@@H]1NC(=S)N/N=C/c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The InChIKey is ITSNWTHCQYEMFM-CCKCTFHRSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-10-4-2-3-5-12(10)17-15(23)18-16-9-11-6-7-14(20)13(8-11)19(21)22/h6-10,12,20H,2-5H2,1H3,(H2,17,18,23)/b16-9+/t10-,12+/m1/s1.
What are the key properties of 1-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
1-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea has a molecular weight of 336.42 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 135816089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).