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

C16H22N4O2S — CID 9122175

IUPAC1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)N[C@H]1CCCC[C@H]1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H22N4O2S/c1-11-6-3-4-9-15(11)17-16(23)19-18-12(2)13-7-5-8-14(10-13)20(21)22/h5,7-8,10-11,15H,3-4,6,9H2,1-2H3,(H2,17,19,23)/b18-12-/t11-,15+/m1/s1
InChIKeyJBNBEOCMYVFIMA-PNKJQRRLSA-N
MW334.44 g/mol
LogP3.36
Rot. Bonds4

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

1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea (PubChem CID 9122175) has the molecular formula C16H22N4O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
PubChem CID9122175
Molecular FormulaC16H22N4O2S
Molecular Weight334.44 g/mol
Exact Mass334.15
IUPAC Name1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)N[C@H]1CCCC[C@H]1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H22N4O2S/c1-11-6-3-4-9-15(11)17-16(23)19-18-12(2)13-7-5-8-14(10-13)20(21)22/h5,7-8,10-11,15H,3-4,6,9H2,1-2H3,(H2,17,19,23)/b18-12-/t11-,15+/m1/s1
InChIKeyJBNBEOCMYVFIMA-PNKJQRRLSA-N
XLogP3.36
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.36
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-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(4-nitrophenyl)ethylideneamino]thiourea
CID 9122115
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 9122037
1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4014634
[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5391961
1-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9121925
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
1-(4-methylphenyl)-3-[1-(3-nitrophenyl)ethylideneamino]thiourea
CID 789048
(1R,6R,7R)-1-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98198110
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
1-(3-methylphenyl)-3-[(E)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5331689
3-cyclohexyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide
CID 117071464
N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-3-nitrobenzamide
CID 1358532

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea?
The IUPAC name of 1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea (CID 9122175) is 1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea is C/C(=N/NC(=S)N[C@H]1CCCC[C@H]1C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea?
The InChIKey is JBNBEOCMYVFIMA-PNKJQRRLSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-11-6-3-4-9-15(11)17-16(23)19-18-12(2)13-7-5-8-14(10-13)20(21)22/h5,7-8,10-11,15H,3-4,6,9H2,1-2H3,(H2,17,19,23)/b18-12-/t11-,15+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea?
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea has a molecular weight of 334.44 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea is sourced from PubChem (CID 9122175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).