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

C15H15N3O4S — CID 2955660

IUPAC1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea
SMILESCOc1cc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1
InChIInChI=1S/C15H15N3O4S/c1-21-13-7-11(8-14(9-13)22-2)17-15(23)16-10-3-5-12(6-4-10)18(19)20/h3-9H,1-2H3,(H2,16,17,23)
InChIKeyGMUNIRYHHCJBLZ-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.42
Rot. Bonds5

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

1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea (PubChem CID 2955660) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea
PubChem CID2955660
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea
SMILESCOc1cc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1
InChIInChI=1S/C15H15N3O4S/c1-21-13-7-11(8-14(9-13)22-2)17-15(23)16-10-3-5-12(6-4-10)18(19)20/h3-9H,1-2H3,(H2,16,17,23)
InChIKeyGMUNIRYHHCJBLZ-UHFFFAOYSA-N
XLogP3.42
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
1-(3,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678262
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
2-(4-methoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 2947308
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-nitrophenyl)thiourea
CID 8617564
1-(3,5-dimethoxyphenyl)-3-(4-ethoxy-2-nitrophenyl)thiourea
CID 17299742
1-(4-fluoro-2-nitrophenyl)-3-(4-methoxyphenyl)thiourea
CID 19687360
1,3-dimethoxy-5-(4-nitrophenyl)benzene
CID 101434697
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide
CID 2983548
(4-methoxyphenyl)-[(4-nitrophenyl)carbamothioylsulfanyl]mercury
CID 10792096
4-[(4-nitrophenyl)carbamothioylamino]benzamide
CID 2956829

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea (CID 2955660) is 1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea is COc1cc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea?
The InChIKey is GMUNIRYHHCJBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-21-13-7-11(8-14(9-13)22-2)17-15(23)16-10-3-5-12(6-4-10)18(19)20/h3-9H,1-2H3,(H2,16,17,23).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea?
1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea has a molecular weight of 333.37 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 2955660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).