1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-nitrophenyl)urea

C16H14Cl2N4O4S — CID 3741055

IUPAC1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-nitrophenyl)urea
SMILESO=C(CSCc1ccc(Cl)cc1Cl)NNC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14Cl2N4O4S/c17-11-5-4-10(14(18)6-11)8-27-9-15(23)20-21-16(24)19-12-2-1-3-13(7-12)22(25)26/h1-7H,8-9H2,(H,20,23)(H2,19,21,24)
InChIKeyKMSZJJQSUUCTRT-UHFFFAOYSA-N
MW429.29 g/mol
LogP3.99
Rot. Bonds6

About 1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-nitrophenyl)urea

1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-nitrophenyl)urea (PubChem CID 3741055) has the molecular formula C16H14Cl2N4O4S and a molecular weight of 429.29 g/mol. Its IUPAC name is 1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-nitrophenyl)urea
PubChem CID3741055
Molecular FormulaC16H14Cl2N4O4S
Molecular Weight429.29 g/mol
Exact Mass428.01
IUPAC Name1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-nitrophenyl)urea
SMILESO=C(CSCc1ccc(Cl)cc1Cl)NNC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14Cl2N4O4S/c17-11-5-4-10(14(18)6-11)8-27-9-15(23)20-21-16(24)19-12-2-1-3-13(7-12)22(25)26/h1-7H,8-9H2,(H,20,23)(H2,19,21,24)
InChIKeyKMSZJJQSUUCTRT-UHFFFAOYSA-N
XLogP3.99
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-nitrophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 2554390
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 94848227
(3S)-1-[(2,4-dichlorophenyl)methyl]-N-(3-nitrophenyl)piperidine-3-carboxamide
CID 93491876
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)thiourea
CID 19679349
2-(2-hydroxyethylsulfanyl)-N-(3-nitrophenyl)acetamide
CID 2938636
1-(3-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea
CID 18871027
3-(2,4-dichlorophenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 5185153
2-[2-[(3-nitrophenyl)carbamoyl]hydrazinyl]-2-oxoacetamide
CID 5073595
N-(2-chloro-5-nitrophenyl)-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 17359160
(3-nitrophenyl)methyl 2-(2,4-dichlorophenyl)acetate
CID 4165580
1-(3-hydroxyphenyl)-3-(3-nitrophenyl)urea
CID 28540569
[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 2466637

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-nitrophenyl)urea (CID 3741055) is 1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-nitrophenyl)urea is O=C(CSCc1ccc(Cl)cc1Cl)NNC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-nitrophenyl)urea?
The InChIKey is KMSZJJQSUUCTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O4S/c17-11-5-4-10(14(18)6-11)8-27-9-15(23)20-21-16(24)19-12-2-1-3-13(7-12)22(25)26/h1-7H,8-9H2,(H,20,23)(H2,19,21,24).
What are the key properties of 1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-nitrophenyl)urea?
1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-nitrophenyl)urea has a molecular weight of 429.29 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 3741055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).