1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-chloro-4-fluorophenyl)urea

C18H18Cl2FN3O2 — CID 140969461

IUPAC1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-chloro-4-fluorophenyl)urea
SMILESCC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H18Cl2FN3O2/c1-18(2,3)24(23-16(25)11-4-6-12(19)7-5-11)17(26)22-13-8-9-15(21)14(20)10-13/h4-10H,1-3H3,(H,22,26)(H,23,25)
InChIKeyPSTQXUPLKNUGGW-UHFFFAOYSA-N
MW398.27 g/mol
LogP5.11
Rot. Bonds2

About 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-chloro-4-fluorophenyl)urea

1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-chloro-4-fluorophenyl)urea (PubChem CID 140969461) has the molecular formula C18H18Cl2FN3O2 and a molecular weight of 398.27 g/mol. Its IUPAC name is 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-chloro-4-fluorophenyl)urea.

Molecular Properties

Compound Name1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-chloro-4-fluorophenyl)urea
PubChem CID140969461
Molecular FormulaC18H18Cl2FN3O2
Molecular Weight398.27 g/mol
Exact Mass397.08
IUPAC Name1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-chloro-4-fluorophenyl)urea
SMILESCC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H18Cl2FN3O2/c1-18(2,3)24(23-16(25)11-4-6-12(19)7-5-11)17(26)22-13-8-9-15(21)14(20)10-13/h4-10H,1-3H3,(H,22,26)(H,23,25)
InChIKeyPSTQXUPLKNUGGW-UHFFFAOYSA-N
XLogP5.11
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.27
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-({[(3-Chloro-4-fluorophenyl)amino]carbonyl}amino)benzamide
CID 970557
N-{[(3-chlorophenyl)amino]carbonylamino}-3-phenylpropanamide
CID 5238384
N-{[(3-chloro-2-methylphenyl)amino]carbonylamino}-3-phenylpropanamide
CID 24819047
N-({[(3-chlorophenyl)amino]thioxomethyl}amino)benzamide
CID 24819125
N-(3-chlorophenyl)-2-(phenylacetyl)hydrazinecarboxamide
CID 841948
2-tert-butyl-2-(2-chlorobenzoyl)-N-phenylhydrazinecarboxamide
CID 682785
4-[2-(2-chlorobenzoyl)hydrazino]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 5033756
N-(3-chloro-2-methylphenyl)-2-[2-(2-fluorobenzoyl)hydrazino]-2-oxoacetamide
CID 7726312
1-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]-3-(4-fluorophenyl)urea
CID 56643425
1-[Tert-butyl-[(3,5-dimethylphenyl)-oxomethyl]amino]-3-(4-chlorophenyl)urea
CID 989653
1-[(3-Chlorobenzoyl)amino]-3-(2,5-difluorophenyl)thiourea
CID 51032085
1-[(2-Chlorobenzoyl)amino]-3-(4-fluorophenyl)thiourea
CID 2796727

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-chloro-4-fluorophenyl)urea?
The IUPAC name of 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-chloro-4-fluorophenyl)urea (CID 140969461) is 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-chloro-4-fluorophenyl)urea.
What is the SMILES notation for 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-chloro-4-fluorophenyl)urea?
The canonical SMILES for 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-chloro-4-fluorophenyl)urea is CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-chloro-4-fluorophenyl)urea?
The InChIKey is PSTQXUPLKNUGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2FN3O2/c1-18(2,3)24(23-16(25)11-4-6-12(19)7-5-11)17(26)22-13-8-9-15(21)14(20)10-13/h4-10H,1-3H3,(H,22,26)(H,23,25).
What are the key properties of 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-chloro-4-fluorophenyl)urea?
1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-chloro-4-fluorophenyl)urea has a molecular weight of 398.27 g/mol, XLogP of 5.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-chloro-4-fluorophenyl)urea is sourced from PubChem (CID 140969461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).