1-(3,5-dimethoxyphenyl)-3-(4-ethoxy-2-nitrophenyl)thiourea

C17H19N3O5S — CID 17299742

IUPAC1-(3,5-dimethoxyphenyl)-3-(4-ethoxy-2-nitrophenyl)thiourea
SMILESCCOc1ccc(NC(=S)Nc2cc(OC)cc(OC)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O5S/c1-4-25-12-5-6-15(16(10-12)20(21)22)19-17(26)18-11-7-13(23-2)9-14(8-11)24-3/h5-10H,4H2,1-3H3,(H2,18,19,26)
InChIKeyBFMUXDJRZPGAMZ-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.82
Rot. Bonds7

About 1-(3,5-dimethoxyphenyl)-3-(4-ethoxy-2-nitrophenyl)thiourea

1-(3,5-dimethoxyphenyl)-3-(4-ethoxy-2-nitrophenyl)thiourea (PubChem CID 17299742) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-(4-ethoxy-2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-(4-ethoxy-2-nitrophenyl)thiourea
PubChem CID17299742
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name1-(3,5-dimethoxyphenyl)-3-(4-ethoxy-2-nitrophenyl)thiourea
SMILESCCOc1ccc(NC(=S)Nc2cc(OC)cc(OC)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O5S/c1-4-25-12-5-6-15(16(10-12)20(21)22)19-17(26)18-11-7-13(23-2)9-14(8-11)24-3/h5-10H,4H2,1-3H3,(H2,18,19,26)
InChIKeyBFMUXDJRZPGAMZ-UHFFFAOYSA-N
XLogP3.82
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-fluoro-2-nitrophenyl)-3-(4-methoxyphenyl)thiourea
CID 19687360
1-tert-butyl-3-(4-methoxy-2-nitrophenyl)thiourea
CID 2797798
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
N-(4-ethoxy-2-nitrophenyl)pentanamide
CID 4295410
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
3-(4-bromophenyl)-N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 3291955
N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]-2-methylpyrazole-3-carboxamide
CID 23740238
ethyl 4-[(4-methoxy-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4939886
1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 2955660
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
5-bromo-2-ethoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 17353287
3-chloro-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 4644339

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(4-ethoxy-2-nitrophenyl)thiourea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(4-ethoxy-2-nitrophenyl)thiourea (CID 17299742) is 1-(3,5-dimethoxyphenyl)-3-(4-ethoxy-2-nitrophenyl)thiourea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-(4-ethoxy-2-nitrophenyl)thiourea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-(4-ethoxy-2-nitrophenyl)thiourea is CCOc1ccc(NC(=S)Nc2cc(OC)cc(OC)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-(4-ethoxy-2-nitrophenyl)thiourea?
The InChIKey is BFMUXDJRZPGAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-4-25-12-5-6-15(16(10-12)20(21)22)19-17(26)18-11-7-13(23-2)9-14(8-11)24-3/h5-10H,4H2,1-3H3,(H2,18,19,26).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-(4-ethoxy-2-nitrophenyl)thiourea?
1-(3,5-dimethoxyphenyl)-3-(4-ethoxy-2-nitrophenyl)thiourea has a molecular weight of 377.42 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-(4-ethoxy-2-nitrophenyl)thiourea is sourced from PubChem (CID 17299742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).