1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea

C14H18N4O2S — CID 6904278

IUPAC1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1ccccc1/C=N/NC(=S)NC1CCCCC1
InChIInChI=1S/C14H18N4O2S/c19-18(20)13-9-5-4-6-11(13)10-15-17-14(21)16-12-7-2-1-3-8-12/h4-6,9-10,12H,1-3,7-8H2,(H2,16,17,21)/b15-10+
InChIKeyHLQCKRKVRWMARX-XNTDXEJSSA-N
MW306.39 g/mol
LogP2.73
Rot. Bonds4

About 1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea

1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea (PubChem CID 6904278) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea
PubChem CID6904278
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1ccccc1/C=N/NC(=S)NC1CCCCC1
InChIInChI=1S/C14H18N4O2S/c19-18(20)13-9-5-4-6-11(13)10-15-17-14(21)16-12-7-2-1-3-8-12/h4-6,9-10,12H,1-3,7-8H2,(H2,16,17,21)/b15-10+
InChIKeyHLQCKRKVRWMARX-XNTDXEJSSA-N
XLogP2.73
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.73
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'}

Analyze 1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
CID 9122061
(1R,6R)-N-[(2-nitrophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 129431796
1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea
CID 777040
1-cyclohexyl-3-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 110536885
1-cyclohexyl-3-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]urea
CID 6904289
1-cyclohexyl-3-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 110530252
1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
CID 6164365
1-cyclohexyl-3-[(Z)-(2-propoxyphenyl)methylideneamino]thiourea
CID 112538714
1-cyclohexyl-3-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]thiourea
CID 110529768
1-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
CID 110534785
4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
CID 7933877
2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-6-methoxybenzoic acid
CID 16748721

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea (CID 6904278) is 1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea is O=[N+]([O-])c1ccccc1/C=N/NC(=S)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea?
The InChIKey is HLQCKRKVRWMARX-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H18N4O2S/c19-18(20)13-9-5-4-6-11(13)10-15-17-14(21)16-12-7-2-1-3-8-12/h4-6,9-10,12H,1-3,7-8H2,(H2,16,17,21)/b15-10+.
What are the key properties of 1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea?
1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea has a molecular weight of 306.39 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 6904278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).