1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea

C15H20N4O2S — CID 9122061

IUPAC1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
SMILESC[C@@H]1CCCC[C@H]1NC(=S)N/N=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O2S/c1-11-6-2-4-8-13(11)17-15(22)18-16-10-12-7-3-5-9-14(12)19(20)21/h3,5,7,9-11,13H,2,4,6,8H2,1H3,(H2,17,18,22)/b16-10-/t11-,13-/m1/s1
InChIKeyIGLGNIMSGHNRNQ-DORGZDKSSA-N
MW320.42 g/mol
LogP2.97
Rot. Bonds4

About 1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea

1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea (PubChem CID 9122061) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
PubChem CID9122061
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
SMILESC[C@@H]1CCCC[C@H]1NC(=S)N/N=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O2S/c1-11-6-2-4-8-13(11)17-15(22)18-16-10-12-7-3-5-9-14(12)19(20)21/h3,5,7,9-11,13H,2,4,6,8H2,1H3,(H2,17,18,22)/b16-10-/t11-,13-/m1/s1
InChIKeyIGLGNIMSGHNRNQ-DORGZDKSSA-N
XLogP2.97
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(E)-(2-nitrophenyl)methylideneamino]thiourea
CID 6904278
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 9122037
1-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9121925
1-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 135816089
1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
CID 9122056
1-[(1S,2S)-2-methylcyclohexyl]-3-(2-nitroanilino)thiourea
CID 8668645
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 135816092
1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea
CID 777040
1-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9122065
1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9122279
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9122277
1-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9122213

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea (CID 9122061) is 1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea is C[C@@H]1CCCC[C@H]1NC(=S)N/N=C\c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea?
The InChIKey is IGLGNIMSGHNRNQ-DORGZDKSSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-11-6-2-4-8-13(11)17-15(22)18-16-10-12-7-3-5-9-14(12)19(20)21/h3,5,7,9-11,13H,2,4,6,8H2,1H3,(H2,17,18,22)/b16-10-/t11-,13-/m1/s1.
What are the key properties of 1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea?
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea has a molecular weight of 320.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 9122061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).