1-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-prop-2-enylurea

C17H18ClN3O2S — CID 10642499

IUPAC1-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-prop-2-enylurea
SMILESC=CCNC(=O)N=S(=O)(Nc1ccc(Cl)cc1)c1ccc(C)cc1
InChIInChI=1S/C17H18ClN3O2S/c1-3-12-19-17(22)21-24(23,16-10-4-13(2)5-11-16)20-15-8-6-14(18)7-9-15/h3-11H,1,12H2,2H3,(H2,19,20,21,22,23)
InChIKeyBBIXYTGWZFCXLN-UHFFFAOYSA-N
MW363.87 g/mol
LogP4.40
Rot. Bonds5

About 1-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-prop-2-enylurea

1-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-prop-2-enylurea (PubChem CID 10642499) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is 1-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-prop-2-enylurea
PubChem CID10642499
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Name1-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-prop-2-enylurea
SMILESC=CCNC(=O)N=S(=O)(Nc1ccc(Cl)cc1)c1ccc(C)cc1
InChIInChI=1S/C17H18ClN3O2S/c1-3-12-19-17(22)21-24(23,16-10-4-13(2)5-11-16)20-15-8-6-14(18)7-9-15/h3-11H,1,12H2,2H3,(H2,19,20,21,22,23)
InChIKeyBBIXYTGWZFCXLN-UHFFFAOYSA-N
XLogP4.40
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]urea
CID 11796026
1-(4-chlorophenyl)-3-[(4-methylphenyl)-oxo-(propan-2-ylamino)-λ6-sulfanylidene]urea
CID 10761364
1-[butylamino-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea
CID 10571795
4-[(4-chlorophenyl)sulfonylamino]-N-prop-2-enylbenzamide
CID 94622380
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
[(4-chloroanilino)-[4-(hydroxymethyl)phenyl]-oxo-lambda6-sulfanylidene]urea
CID 10735870
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-prop-2-enylacetamide
CID 2271136
[(4-bromoanilino)-(4-methylphenyl)-oxo-lambda6-sulfanylidene]urea
CID 10832810
[(3,4-dichloroanilino)-(4-methylphenyl)-oxo-lambda6-sulfanylidene]urea
CID 10570349
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
2-[2-(4-methylanilino)-2-oxoethyl]sulfonyl-N-prop-2-enylacetamide
CID 39083697

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-prop-2-enylurea?
The IUPAC name of 1-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-prop-2-enylurea (CID 10642499) is 1-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-prop-2-enylurea.
What is the SMILES notation for 1-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-prop-2-enylurea?
The canonical SMILES for 1-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-prop-2-enylurea is C=CCNC(=O)N=S(=O)(Nc1ccc(Cl)cc1)c1ccc(C)cc1.
What is the InChIKey of 1-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-prop-2-enylurea?
The InChIKey is BBIXYTGWZFCXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c1-3-12-19-17(22)21-24(23,16-10-4-13(2)5-11-16)20-15-8-6-14(18)7-9-15/h3-11H,1,12H2,2H3,(H2,19,20,21,22,23).
What are the key properties of 1-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-prop-2-enylurea?
1-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-prop-2-enylurea has a molecular weight of 363.87 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-prop-2-enylurea is sourced from PubChem (CID 10642499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).