1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea

C15H15N3O3S — CID 8620175

IUPAC1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea
SMILESCOc1ccc(CNC(=S)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H15N3O3S/c1-21-14-7-5-11(6-8-14)10-16-15(22)17-12-3-2-4-13(9-12)18(19)20/h2-9H,10H2,1H3,(H2,16,17,22)
InChIKeyBIYPRRSJKDJOBV-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.09
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea

1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea (PubChem CID 8620175) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea
PubChem CID8620175
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea
SMILESCOc1ccc(CNC(=S)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H15N3O3S/c1-21-14-7-5-11(6-8-14)10-16-15(22)17-12-3-2-4-13(9-12)18(19)20/h2-9H,10H2,1H3,(H2,16,17,22)
InChIKeyBIYPRRSJKDJOBV-UHFFFAOYSA-N
XLogP3.09
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[[(3-nitrophenyl)carbamothioylamino]methyl]benzoic acid
CID 17383830
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea
CID 3832401
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea
CID 38283099
2-[(4-methoxyphenyl)methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]-N-(3-nitrophenyl)acetamide
CID 3933915
1-[(4-methoxyphenyl)methyl]-3-(3-sulfamoylphenyl)thiourea
CID 8620377
3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8561038
2-(4-methoxyphenoxy)-N-(3-nitrophenyl)acetamide
CID 690203
1-[(4-nitrophenyl)methyl]-3-phenylthiourea
CID 135077106
1-[2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea
CID 19649684
2-[(4-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide
CID 8761647
1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea
CID 27734408
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111184030

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea (CID 8620175) is 1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea is COc1ccc(CNC(=S)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea?
The InChIKey is BIYPRRSJKDJOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-21-14-7-5-11(6-8-14)10-16-15(22)17-12-3-2-4-13(9-12)18(19)20/h2-9H,10H2,1H3,(H2,16,17,22).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea?
1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea has a molecular weight of 317.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea is sourced from PubChem (CID 8620175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).