1-(3,5-dichloro-4-hydroxyphenyl)-3-(3-nitrophenyl)thiourea

C13H9Cl2N3O3S — CID 17380427

IUPAC1-(3,5-dichloro-4-hydroxyphenyl)-3-(3-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1cccc(NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)c1
InChIInChI=1S/C13H9Cl2N3O3S/c14-10-5-8(6-11(15)12(10)19)17-13(22)16-7-2-1-3-9(4-7)18(20)21/h1-6,19H,(H2,16,17,22)
InChIKeyQKQDYYGSNQVPFO-UHFFFAOYSA-N
MW358.21 g/mol
LogP4.42
Rot. Bonds3

About 1-(3,5-dichloro-4-hydroxyphenyl)-3-(3-nitrophenyl)thiourea

1-(3,5-dichloro-4-hydroxyphenyl)-3-(3-nitrophenyl)thiourea (PubChem CID 17380427) has the molecular formula C13H9Cl2N3O3S and a molecular weight of 358.21 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-hydroxyphenyl)-3-(3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dichloro-4-hydroxyphenyl)-3-(3-nitrophenyl)thiourea
PubChem CID17380427
Molecular FormulaC13H9Cl2N3O3S
Molecular Weight358.21 g/mol
Exact Mass356.97
IUPAC Name1-(3,5-dichloro-4-hydroxyphenyl)-3-(3-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1cccc(NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)c1
InChIInChI=1S/C13H9Cl2N3O3S/c14-10-5-8(6-11(15)12(10)19)17-13(22)16-7-2-1-3-9(4-7)18(20)21/h1-6,19H,(H2,16,17,22)
InChIKeyQKQDYYGSNQVPFO-UHFFFAOYSA-N
XLogP4.42
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea
CID 2200080
1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea
CID 832896
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3854248
1-(5-tert-butyl-2-hydroxyphenyl)-3-(3-nitrophenyl)thiourea
CID 17381101
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
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
3-(2-chlorophenyl)-N-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 1322752
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)thiourea
CID 19679349
1-(3-hydroxyphenyl)-3-(3-nitrophenyl)urea
CID 28540569
N-[(1S)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 1070702
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-nitrophenyl)thiourea
CID 19677720

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-hydroxyphenyl)-3-(3-nitrophenyl)thiourea?
The IUPAC name of 1-(3,5-dichloro-4-hydroxyphenyl)-3-(3-nitrophenyl)thiourea (CID 17380427) is 1-(3,5-dichloro-4-hydroxyphenyl)-3-(3-nitrophenyl)thiourea.
What is the SMILES notation for 1-(3,5-dichloro-4-hydroxyphenyl)-3-(3-nitrophenyl)thiourea?
The canonical SMILES for 1-(3,5-dichloro-4-hydroxyphenyl)-3-(3-nitrophenyl)thiourea is O=[N+]([O-])c1cccc(NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)c1.
What is the InChIKey of 1-(3,5-dichloro-4-hydroxyphenyl)-3-(3-nitrophenyl)thiourea?
The InChIKey is QKQDYYGSNQVPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O3S/c14-10-5-8(6-11(15)12(10)19)17-13(22)16-7-2-1-3-9(4-7)18(20)21/h1-6,19H,(H2,16,17,22).
What are the key properties of 1-(3,5-dichloro-4-hydroxyphenyl)-3-(3-nitrophenyl)thiourea?
1-(3,5-dichloro-4-hydroxyphenyl)-3-(3-nitrophenyl)thiourea has a molecular weight of 358.21 g/mol, XLogP of 4.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-hydroxyphenyl)-3-(3-nitrophenyl)thiourea is sourced from PubChem (CID 17380427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).