1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea

C9H9ClN4O3S — CID 7942937

IUPAC1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
SMILESCC(=O)NNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H9ClN4O3S/c1-5(15)12-13-9(18)11-8-4-6(14(16)17)2-3-7(8)10/h2-4H,1H3,(H,12,15)(H2,11,13,18)
InChIKeyJRTKDMGZAWIKSS-UHFFFAOYSA-N
MW288.72 g/mol
LogP1.59
Rot. Bonds2

About 1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea

1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea (PubChem CID 7942937) has the molecular formula C9H9ClN4O3S and a molecular weight of 288.72 g/mol. Its IUPAC name is 1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
PubChem CID7942937
Molecular FormulaC9H9ClN4O3S
Molecular Weight288.72 g/mol
Exact Mass288.01
IUPAC Name1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
SMILESCC(=O)NNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H9ClN4O3S/c1-5(15)12-13-9(18)11-8-4-6(14(16)17)2-3-7(8)10/h2-4H,1H3,(H,12,15)(H2,11,13,18)
InChIKeyJRTKDMGZAWIKSS-UHFFFAOYSA-N
XLogP1.59
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.72
LogP ≤ 51.59
H-Bond Donors ≤ 53
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-[(4-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
CID 8668718
1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea
CID 8786441
1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654300
1-(4-acetylphenyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 2621126
1-[(3-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
CID 8730969
1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
CID 9096982
1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea
CID 11933374
1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea
CID 17283738
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902
4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide
CID 7942298
N-(2-chloro-5-nitrophenyl)cyclopentanecarboxamide
CID 3328089
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315

Frequently Asked Questions

What is the IUPAC name of 1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea?
The IUPAC name of 1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea (CID 7942937) is 1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea.
What is the SMILES notation for 1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea?
The canonical SMILES for 1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea is CC(=O)NNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea?
The InChIKey is JRTKDMGZAWIKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O3S/c1-5(15)12-13-9(18)11-8-4-6(14(16)17)2-3-7(8)10/h2-4H,1H3,(H,12,15)(H2,11,13,18).
What are the key properties of 1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea?
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea has a molecular weight of 288.72 g/mol, XLogP of 1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea is sourced from PubChem (CID 7942937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).