1-(4-acetylphenyl)-3-(2-chloro-5-nitrophenyl)thiourea

C15H12ClN3O3S — CID 2621126

IUPAC1-(4-acetylphenyl)-3-(2-chloro-5-nitrophenyl)thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C15H12ClN3O3S/c1-9(20)10-2-4-11(5-3-10)17-15(23)18-14-8-12(19(21)22)6-7-13(14)16/h2-8H,1H3,(H2,17,18,23)
InChIKeyJBZVXWRNSKCGOG-UHFFFAOYSA-N
MW349.80 g/mol
LogP4.26
Rot. Bonds4

About 1-(4-acetylphenyl)-3-(2-chloro-5-nitrophenyl)thiourea

1-(4-acetylphenyl)-3-(2-chloro-5-nitrophenyl)thiourea (PubChem CID 2621126) has the molecular formula C15H12ClN3O3S and a molecular weight of 349.80 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-(2-chloro-5-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-(2-chloro-5-nitrophenyl)thiourea
PubChem CID2621126
Molecular FormulaC15H12ClN3O3S
Molecular Weight349.80 g/mol
Exact Mass349.03
IUPAC Name1-(4-acetylphenyl)-3-(2-chloro-5-nitrophenyl)thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C15H12ClN3O3S/c1-9(20)10-2-4-11(5-3-10)17-15(23)18-14-8-12(19(21)22)6-7-13(14)16/h2-8H,1H3,(H2,17,18,23)
InChIKeyJBZVXWRNSKCGOG-UHFFFAOYSA-N
XLogP4.26
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 54.26
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

1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea
CID 17283738
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
CID 7942937
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902
N-(4-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 773732
1-[(4-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
CID 8668718
1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea
CID 8786441
N-(5-acetamido-2-chlorophenyl)-4-nitrobenzamide
CID 47064408
4-chloro-N-(2-chloro-5-nitrophenyl)benzamide
CID 720125
4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4505821
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 3269820
4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide
CID 7942298
N-(2-chloro-5-nitrophenyl)-3,4-dimethylbenzamide
CID 867680

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-(2-chloro-5-nitrophenyl)thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-(2-chloro-5-nitrophenyl)thiourea (CID 2621126) is 1-(4-acetylphenyl)-3-(2-chloro-5-nitrophenyl)thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-(2-chloro-5-nitrophenyl)thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-(2-chloro-5-nitrophenyl)thiourea is CC(=O)c1ccc(NC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-(2-chloro-5-nitrophenyl)thiourea?
The InChIKey is JBZVXWRNSKCGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3S/c1-9(20)10-2-4-11(5-3-10)17-15(23)18-14-8-12(19(21)22)6-7-13(14)16/h2-8H,1H3,(H2,17,18,23).
What are the key properties of 1-(4-acetylphenyl)-3-(2-chloro-5-nitrophenyl)thiourea?
1-(4-acetylphenyl)-3-(2-chloro-5-nitrophenyl)thiourea has a molecular weight of 349.80 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-(2-chloro-5-nitrophenyl)thiourea is sourced from PubChem (CID 2621126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).