1-[(E)-(3-nitrophenyl)methylideneamino]-3-[(4-propoxyphenyl)methyl]thiourea

C18H20N4O3S — CID 45057196

IUPAC1-[(E)-(3-nitrophenyl)methylideneamino]-3-[(4-propoxyphenyl)methyl]thiourea
SMILESCCCOc1ccc(CNC(=S)N/N=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20N4O3S/c1-2-10-25-17-8-6-14(7-9-17)12-19-18(26)21-20-13-15-4-3-5-16(11-15)22(23)24/h3-9,11,13H,2,10,12H2,1H3,(H2,19,21,26)/b20-13+
InChIKeyYOCFRYZQRTWLOX-DEDYPNTBSA-N
MW372.45 g/mol
LogP3.38
Rot. Bonds8

About 1-[(E)-(3-nitrophenyl)methylideneamino]-3-[(4-propoxyphenyl)methyl]thiourea

1-[(E)-(3-nitrophenyl)methylideneamino]-3-[(4-propoxyphenyl)methyl]thiourea (PubChem CID 45057196) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-[(E)-(3-nitrophenyl)methylideneamino]-3-[(4-propoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(E)-(3-nitrophenyl)methylideneamino]-3-[(4-propoxyphenyl)methyl]thiourea
PubChem CID45057196
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name1-[(E)-(3-nitrophenyl)methylideneamino]-3-[(4-propoxyphenyl)methyl]thiourea
SMILESCCCOc1ccc(CNC(=S)N/N=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20N4O3S/c1-2-10-25-17-8-6-14(7-9-17)12-19-18(26)21-20-13-15-4-3-5-16(11-15)22(23)24/h3-9,11,13H,2,10,12H2,1H3,(H2,19,21,26)/b20-13+
InChIKeyYOCFRYZQRTWLOX-DEDYPNTBSA-N
XLogP3.38
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 24838777
1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea
CID 112538696
1-ethyl-3-[(Z)-[4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6036054
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 9212824
1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519
3-nitro-N-[(4-propoxyphenyl)methyl]benzamide
CID 71822488
2-(4-butylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6873068
1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea
CID 6307484
1-[(4-butoxyphenyl)methyl]-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6872025
2-(4-methylphenoxy)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 5404935
propyl 4-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate
CID 4927284
N-(4-ethoxyphenyl)-N'-[(3-nitrophenyl)methylideneamino]oxamide
CID 3528185

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-nitrophenyl)methylideneamino]-3-[(4-propoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(E)-(3-nitrophenyl)methylideneamino]-3-[(4-propoxyphenyl)methyl]thiourea (CID 45057196) is 1-[(E)-(3-nitrophenyl)methylideneamino]-3-[(4-propoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(E)-(3-nitrophenyl)methylideneamino]-3-[(4-propoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(E)-(3-nitrophenyl)methylideneamino]-3-[(4-propoxyphenyl)methyl]thiourea is CCCOc1ccc(CNC(=S)N/N=C/c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[(E)-(3-nitrophenyl)methylideneamino]-3-[(4-propoxyphenyl)methyl]thiourea?
The InChIKey is YOCFRYZQRTWLOX-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-2-10-25-17-8-6-14(7-9-17)12-19-18(26)21-20-13-15-4-3-5-16(11-15)22(23)24/h3-9,11,13H,2,10,12H2,1H3,(H2,19,21,26)/b20-13+.
What are the key properties of 1-[(E)-(3-nitrophenyl)methylideneamino]-3-[(4-propoxyphenyl)methyl]thiourea?
1-[(E)-(3-nitrophenyl)methylideneamino]-3-[(4-propoxyphenyl)methyl]thiourea has a molecular weight of 372.45 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-nitrophenyl)methylideneamino]-3-[(4-propoxyphenyl)methyl]thiourea is sourced from PubChem (CID 45057196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).