1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-methylsulfonylphenyl)carbonimidoyl]-3-(2,3-dichlorophenyl)urea

C21H24Cl2N4O3S — CID 159775858

IUPAC1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-methylsulfonylphenyl)carbonimidoyl]-3-(2,3-dichlorophenyl)urea
SMILESCC(C)(C)C(N)=C/C(=N\c1ccc(S(C)(=O)=O)cc1)NC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C21H24Cl2N4O3S/c1-21(2,3)17(24)12-18(25-13-8-10-14(11-9-13)31(4,29)30)27-20(28)26-16-7-5-6-15(22)19(16)23/h5-12H,24H2,1-4H3,(H2,25,26,27,28)
InChIKeyOUKMVXBCJMMCSW-UHFFFAOYSA-N
MW483.42 g/mol
LogP5.14
Rot. Bonds4

About 1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-methylsulfonylphenyl)carbonimidoyl]-3-(2,3-dichlorophenyl)urea

1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-methylsulfonylphenyl)carbonimidoyl]-3-(2,3-dichlorophenyl)urea (PubChem CID 159775858) has the molecular formula C21H24Cl2N4O3S and a molecular weight of 483.42 g/mol. Its IUPAC name is 1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-methylsulfonylphenyl)carbonimidoyl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-methylsulfonylphenyl)carbonimidoyl]-3-(2,3-dichlorophenyl)urea
PubChem CID159775858
Molecular FormulaC21H24Cl2N4O3S
Molecular Weight483.42 g/mol
Exact Mass482.09
IUPAC Name1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-methylsulfonylphenyl)carbonimidoyl]-3-(2,3-dichlorophenyl)urea
SMILESCC(C)(C)C(N)=C/C(=N\c1ccc(S(C)(=O)=O)cc1)NC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C21H24Cl2N4O3S/c1-21(2,3)17(24)12-18(25-13-8-10-14(11-9-13)31(4,29)30)27-20(28)26-16-7-5-6-15(22)19(16)23/h5-12H,24H2,1-4H3,(H2,25,26,27,28)
InChIKeyOUKMVXBCJMMCSW-UHFFFAOYSA-N
XLogP5.14
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichloro-2-hydroxyphenyl)-3-(2,3-dichlorophenyl)urea;urea
CID 159737263
3-amino-N-(2,3-dichlorophenyl)-3-hydroxyimino-2,2-dimethylpropanamide
CID 76919749
N-[4-[(2,3-dichlorophenyl)carbamoylamino]phenyl]sulfonylacetamide
CID 4070537
1-(2-chlorophenyl)-3-(2,3-dichlorophenyl)urea
CID 5174981
5-[(2,3-dichlorophenyl)carbamoylamino]-5-oxopentanoic acid
CID 28931983
1-(2,3-dichlorophenyl)-3-(2,6-dimethylphenyl)urea
CID 108991413
1-(2,3-dichlorophenyl)-3-(2-ethylphenyl)urea
CID 108991483
1-(2,3-dichlorophenyl)-3-prop-2-ynylurea
CID 97180602
N-(2,3-dichlorophenyl)-2-(4-fluorophenyl)sulfonylpropanamide
CID 55811044
N-(2-chlorophenyl)-2-(4-methylsulfonylphenoxy)propanamide
CID 51236628
1-(2-chloro-6-methylphenyl)-3-(2,3-dichlorophenyl)urea
CID 4526657
1-(2,3-dichlorophenyl)-3-propylurea
CID 4654956

Frequently Asked Questions

What is the IUPAC name of 1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-methylsulfonylphenyl)carbonimidoyl]-3-(2,3-dichlorophenyl)urea?
The IUPAC name of 1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-methylsulfonylphenyl)carbonimidoyl]-3-(2,3-dichlorophenyl)urea (CID 159775858) is 1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-methylsulfonylphenyl)carbonimidoyl]-3-(2,3-dichlorophenyl)urea.
What is the SMILES notation for 1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-methylsulfonylphenyl)carbonimidoyl]-3-(2,3-dichlorophenyl)urea?
The canonical SMILES for 1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-methylsulfonylphenyl)carbonimidoyl]-3-(2,3-dichlorophenyl)urea is CC(C)(C)C(N)=C/C(=N\c1ccc(S(C)(=O)=O)cc1)NC(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-methylsulfonylphenyl)carbonimidoyl]-3-(2,3-dichlorophenyl)urea?
The InChIKey is OUKMVXBCJMMCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O3S/c1-21(2,3)17(24)12-18(25-13-8-10-14(11-9-13)31(4,29)30)27-20(28)26-16-7-5-6-15(22)19(16)23/h5-12H,24H2,1-4H3,(H2,25,26,27,28).
What are the key properties of 1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-methylsulfonylphenyl)carbonimidoyl]-3-(2,3-dichlorophenyl)urea?
1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-methylsulfonylphenyl)carbonimidoyl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 483.42 g/mol, XLogP of 5.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-methylsulfonylphenyl)carbonimidoyl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 159775858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).