1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea

C13H18N4O3S — CID 110508724

IUPAC1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
SMILESCCCOc1ccc(/C=N/NC(=S)NCC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O3S/c1-3-7-20-12-6-5-10(8-11(12)17(18)19)9-15-16-13(21)14-4-2/h5-6,8-9H,3-4,7H2,1-2H3,(H2,14,16,21)/b15-9+
InChIKeyRKZWODBMNHIUMT-OQLLNIDSSA-N
MW310.38 g/mol
LogP2.20
Rot. Bonds7

About 1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea

1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea (PubChem CID 110508724) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
PubChem CID110508724
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
SMILESCCCOc1ccc(/C=N/NC(=S)NCC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O3S/c1-3-7-20-12-6-5-10(8-11(12)17(18)19)9-15-16-13(21)14-4-2/h5-6,8-9H,3-4,7H2,1-2H3,(H2,14,16,21)/b15-9+
InChIKeyRKZWODBMNHIUMT-OQLLNIDSSA-N
XLogP2.20
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.20
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-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
CID 110534785
1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea
CID 126375833
1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 110508698
1-ethyl-3-[(Z)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]thiourea
CID 5499334
3-chloro-4-methyl-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506546
1-ethyl-3-[(E)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]thiourea
CID 39378546
1-ethyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 7453846
2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine
CID 110539913
1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-ethylthiourea
CID 126215968
1-butyl-3-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 135731095
1-[(E)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea
CID 110508681
3-nitro-4-propoxybenzaldehyde
CID 28690176

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea (CID 110508724) is 1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea is CCCOc1ccc(/C=N/NC(=S)NCC)cc1[N+](=O)[O-].
What is the InChIKey of 1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea?
The InChIKey is RKZWODBMNHIUMT-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-3-7-20-12-6-5-10(8-11(12)17(18)19)9-15-16-13(21)14-4-2/h5-6,8-9H,3-4,7H2,1-2H3,(H2,14,16,21)/b15-9+.
What are the key properties of 1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea?
1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea has a molecular weight of 310.38 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 110508724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).