1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea

C13H9Cl2N3O2S — CID 2200080

IUPAC1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C13H9Cl2N3O2S/c14-11-5-4-9(7-12(11)15)17-13(21)16-8-2-1-3-10(6-8)18(19)20/h1-7H,(H2,16,17,21)
InChIKeyODPOEYNCYHEFTI-UHFFFAOYSA-N
MW342.21 g/mol
LogP4.71
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea

1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea (PubChem CID 2200080) has the molecular formula C13H9Cl2N3O2S and a molecular weight of 342.21 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea
PubChem CID2200080
Molecular FormulaC13H9Cl2N3O2S
Molecular Weight342.21 g/mol
Exact Mass340.98
IUPAC Name1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C13H9Cl2N3O2S/c14-11-5-4-9(7-12(11)15)17-13(21)16-8-2-1-3-10(6-8)18(19)20/h1-7H,(H2,16,17,21)
InChIKeyODPOEYNCYHEFTI-UHFFFAOYSA-N
XLogP4.71
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,5-dichloro-4-hydroxyphenyl)-3-(3-nitrophenyl)thiourea
CID 17380427
1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea
CID 832896
N-(3,4-dichlorophenyl)-2-[methyl-[(3-nitrophenyl)carbamoyl]amino]acetamide
CID 31680461
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3337452
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-nitrophenyl)thiourea
CID 19677720
1-(5-methyl-1,2-oxazol-3-yl)-3-(3-nitrophenyl)thiourea
CID 19686943
1-(5-methyl-2-pyridinyl)-3-(3-nitrophenyl)thiourea
CID 19686076
3-[(3,4-dichlorophenyl)carbamothioylamino]benzoic acid
CID 17381526
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506896
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)thiourea
CID 19679349

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea (CID 2200080) is 1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea is O=[N+]([O-])c1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea?
The InChIKey is ODPOEYNCYHEFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O2S/c14-11-5-4-9(7-12(11)15)17-13(21)16-8-2-1-3-10(6-8)18(19)20/h1-7H,(H2,16,17,21).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea?
1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea has a molecular weight of 342.21 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea is sourced from PubChem (CID 2200080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).