1-[butylamino-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea

C18H22ClN3O2S — CID 10571795

IUPAC1-[butylamino-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea
SMILESCCCCNS(=O)(=NC(=O)Nc1ccc(Cl)cc1)c1ccc(C)cc1
InChIInChI=1S/C18H22ClN3O2S/c1-3-4-13-20-25(24,17-11-5-14(2)6-12-17)22-18(23)21-16-9-7-15(19)8-10-16/h5-12H,3-4,13H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyBOGVYKXJZXYCFS-UHFFFAOYSA-N
MW379.91 g/mol
LogP5.01
Rot. Bonds6

About 1-[butylamino-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea

1-[butylamino-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea (PubChem CID 10571795) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 1-[butylamino-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[butylamino-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea
PubChem CID10571795
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name1-[butylamino-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea
SMILESCCCCNS(=O)(=NC(=O)Nc1ccc(Cl)cc1)c1ccc(C)cc1
InChIInChI=1S/C18H22ClN3O2S/c1-3-4-13-20-25(24,17-11-5-14(2)6-12-17)22-18(23)21-16-9-7-15(19)8-10-16/h5-12H,3-4,13H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyBOGVYKXJZXYCFS-UHFFFAOYSA-N
XLogP5.01
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.91
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[(4-methylphenyl)-oxo-(propan-2-ylamino)-λ6-sulfanylidene]urea
CID 10761364
1-(4-chlorophenyl)-3-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]urea
CID 2819847
1-[chloro-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea
CID 10688715
N-[butylamino-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzamide
CID 135011515
1-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-prop-2-enylurea
CID 10642499
N-[4-(butylsulfamoyl)phenyl]-2-(4-methylphenyl)sulfonylacetamide
CID 17309496
2-(4-chlorophenyl)-N-[4-(hexylsulfamoyl)phenyl]acetamide
CID 4143935
1-benzyl-3-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]urea
CID 11796026
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl(11C)urea
CID 53343755
1-(1-aminopentylidene)-3-(4-methylphenyl)urea
CID 54427017
3-(4-chlorophenyl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide
CID 3331699
N-(4-methylphenyl)pentanamide
CID 3662375

Frequently Asked Questions

What is the IUPAC name of 1-[butylamino-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[butylamino-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea (CID 10571795) is 1-[butylamino-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[butylamino-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[butylamino-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea is CCCCNS(=O)(=NC(=O)Nc1ccc(Cl)cc1)c1ccc(C)cc1.
What is the InChIKey of 1-[butylamino-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea?
The InChIKey is BOGVYKXJZXYCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-3-4-13-20-25(24,17-11-5-14(2)6-12-17)22-18(23)21-16-9-7-15(19)8-10-16/h5-12H,3-4,13H2,1-2H3,(H2,20,21,22,23,24).
What are the key properties of 1-[butylamino-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea?
1-[butylamino-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea has a molecular weight of 379.91 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butylamino-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 10571795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).