1-(2-nitrophenyl)-3-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]thiourea

C17H18N4O5S — CID 7934371

IUPAC1-(2-nitrophenyl)-3-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(OC)c(/C=N\NC(=S)Nc2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C17H18N4O5S/c1-24-11-8-15(25-2)12(16(9-11)26-3)10-18-20-17(27)19-13-6-4-5-7-14(13)21(22)23/h4-10H,1-3H3,(H2,19,20,27)/b18-10-
InChIKeyPXGANUVJUHHFTF-ZDLGFXPLSA-N
MW390.42 g/mol
LogP2.94
Rot. Bonds7

About 1-(2-nitrophenyl)-3-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]thiourea

1-(2-nitrophenyl)-3-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]thiourea (PubChem CID 7934371) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-3-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-nitrophenyl)-3-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]thiourea
PubChem CID7934371
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Name1-(2-nitrophenyl)-3-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(OC)c(/C=N\NC(=S)Nc2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C17H18N4O5S/c1-24-11-8-15(25-2)12(16(9-11)26-3)10-18-20-17(27)19-13-6-4-5-7-14(13)21(22)23/h4-10H,1-3H3,(H2,19,20,27)/b18-10-
InChIKeyPXGANUVJUHHFTF-ZDLGFXPLSA-N
XLogP2.94
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 4525471
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 7934361
1-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 6010282
1-(2-nitrophenyl)-3-[(Z)-(4-phenylphenyl)methylideneamino]thiourea
CID 7934346
1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 135689879
1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6046280
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 135552116
1-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 7934281
2,4-dimethoxy-N-(2-nitrophenyl)benzamide
CID 5149681
3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2896473
N-[(3,5-dimethoxyphenyl)methylideneamino]-2-nitroaniline
CID 4567165
2-(2-methoxyanilino)-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 6910859

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-3-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-nitrophenyl)-3-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]thiourea (CID 7934371) is 1-(2-nitrophenyl)-3-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-nitrophenyl)-3-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-nitrophenyl)-3-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]thiourea is COc1cc(OC)c(/C=N\NC(=S)Nc2ccccc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of 1-(2-nitrophenyl)-3-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]thiourea?
The InChIKey is PXGANUVJUHHFTF-ZDLGFXPLSA-N. The full InChI is InChI=1S/C17H18N4O5S/c1-24-11-8-15(25-2)12(16(9-11)26-3)10-18-20-17(27)19-13-6-4-5-7-14(13)21(22)23/h4-10H,1-3H3,(H2,19,20,27)/b18-10-.
What are the key properties of 1-(2-nitrophenyl)-3-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]thiourea?
1-(2-nitrophenyl)-3-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]thiourea has a molecular weight of 390.42 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-3-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 7934371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).