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

C16H17N3O4S — CID 971658

IUPAC1-(2,5-dimethoxyphenyl)-3-(4-methyl-3-nitrophenyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)Nc2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H17N3O4S/c1-10-4-5-11(8-14(10)19(20)21)17-16(24)18-13-9-12(22-2)6-7-15(13)23-3/h4-9H,1-3H3,(H2,17,18,24)
InChIKeyGBYHZGVODZMNFU-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.73
Rot. Bonds5

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

1-(2,5-dimethoxyphenyl)-3-(4-methyl-3-nitrophenyl)thiourea (PubChem CID 971658) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-(4-methyl-3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-(4-methyl-3-nitrophenyl)thiourea
PubChem CID971658
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name1-(2,5-dimethoxyphenyl)-3-(4-methyl-3-nitrophenyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)Nc2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H17N3O4S/c1-10-4-5-11(8-14(10)19(20)21)17-16(24)18-13-9-12(22-2)6-7-15(13)23-3/h4-9H,1-3H3,(H2,17,18,24)
InChIKeyGBYHZGVODZMNFU-UHFFFAOYSA-N
XLogP3.73
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.73
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-(3-methoxyphenyl)-3-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]thiourea
CID 9256249
1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea
CID 19655598
1-(3-methoxyphenyl)-3-(2-methyl-3-nitrophenyl)thiourea
CID 17255314
1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 972689
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)thiourea
CID 21178788
1-(4-fluoro-2-nitrophenyl)-3-(4-methoxyphenyl)thiourea
CID 19687360
N-[(4-methoxy-3-nitrophenyl)carbamothioyl]-2-methylbenzamide
CID 17100410
1-cyclopropyl-3-(4-methyl-3-nitrophenyl)thiourea
CID 7942249
4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 2198865
1-(2,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea
CID 19678327
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-(4-methyl-3-nitrophenyl)thiourea?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-(4-methyl-3-nitrophenyl)thiourea (CID 971658) is 1-(2,5-dimethoxyphenyl)-3-(4-methyl-3-nitrophenyl)thiourea.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-(4-methyl-3-nitrophenyl)thiourea?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-(4-methyl-3-nitrophenyl)thiourea is COc1ccc(OC)c(NC(=S)Nc2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-(4-methyl-3-nitrophenyl)thiourea?
The InChIKey is GBYHZGVODZMNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-10-4-5-11(8-14(10)19(20)21)17-16(24)18-13-9-12(22-2)6-7-15(13)23-3/h4-9H,1-3H3,(H2,17,18,24).
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-(4-methyl-3-nitrophenyl)thiourea?
1-(2,5-dimethoxyphenyl)-3-(4-methyl-3-nitrophenyl)thiourea has a molecular weight of 347.40 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-(4-methyl-3-nitrophenyl)thiourea is sourced from PubChem (CID 971658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).