3-[4-[(E)-but-2-enyl]sulfanyl-3-chlorophenyl]-1,1-dimethylurea

C13H17ClN2OS — CID 12833182

IUPAC3-[4-[(E)-but-2-enyl]sulfanyl-3-chlorophenyl]-1,1-dimethylurea
SMILESC/C=C/CSc1ccc(NC(=O)N(C)C)cc1Cl
InChIInChI=1S/C13H17ClN2OS/c1-4-5-8-18-12-7-6-10(9-11(12)14)15-13(17)16(2)3/h4-7,9H,8H2,1-3H3,(H,15,17)/b5-4+
InChIKeyZFTFTAHCDBBQPV-SNAWJCMRSA-N
MW284.81 g/mol
LogP4.10
Rot. Bonds4

About 3-[4-[(E)-but-2-enyl]sulfanyl-3-chlorophenyl]-1,1-dimethylurea

3-[4-[(E)-but-2-enyl]sulfanyl-3-chlorophenyl]-1,1-dimethylurea (PubChem CID 12833182) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 3-[4-[(E)-but-2-enyl]sulfanyl-3-chlorophenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[(E)-but-2-enyl]sulfanyl-3-chlorophenyl]-1,1-dimethylurea
PubChem CID12833182
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name3-[4-[(E)-but-2-enyl]sulfanyl-3-chlorophenyl]-1,1-dimethylurea
SMILESC/C=C/CSc1ccc(NC(=O)N(C)C)cc1Cl
InChIInChI=1S/C13H17ClN2OS/c1-4-5-8-18-12-7-6-10(9-11(12)14)15-13(17)16(2)3/h4-7,9H,8H2,1-3H3,(H,15,17)/b5-4+
InChIKeyZFTFTAHCDBBQPV-SNAWJCMRSA-N
XLogP4.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-ethoxyphenyl)-1,1-dimethylurea
CID 19834572
3-(3,4-dichlorophenyl)-1,1-dimethylurea;1,1-dimethylurea
CID 175137173
1-[(3,4-dichlorophenyl)carbamoyl]-1,3,3-trimethylurea
CID 12876090
3-(3-amino-4-chlorophenyl)-1,1-dimethylurea
CID 79154275
3-[3-chloro-4-[(E)-3-(4-methylphenyl)prop-2-enoxy]phenyl]-1,1-dimethylurea
CID 12760590
3-[4-(3-bromo-3-phenylpropoxy)-3-chlorophenyl]-1,1-dimethylurea
CID 54097189
3-(3,4-dichlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 47278262
3-(3-chloro-4-methylsulfanylphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99715554
2-chloro-4-(dimethylcarbamoylamino)-N-(2-ethylpyrimidin-5-yl)benzamide
CID 138044558
CID 88605382
CID 88605382
3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-ethylsulfanylethyl)urea
CID 12906047
3-(3,4-dichlorophenyl)-1-methyl-1-(methylsulfanylmethyl)urea
CID 21414071

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-but-2-enyl]sulfanyl-3-chlorophenyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[(E)-but-2-enyl]sulfanyl-3-chlorophenyl]-1,1-dimethylurea (CID 12833182) is 3-[4-[(E)-but-2-enyl]sulfanyl-3-chlorophenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[(E)-but-2-enyl]sulfanyl-3-chlorophenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[(E)-but-2-enyl]sulfanyl-3-chlorophenyl]-1,1-dimethylurea is C/C=C/CSc1ccc(NC(=O)N(C)C)cc1Cl.
What is the InChIKey of 3-[4-[(E)-but-2-enyl]sulfanyl-3-chlorophenyl]-1,1-dimethylurea?
The InChIKey is ZFTFTAHCDBBQPV-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-4-5-8-18-12-7-6-10(9-11(12)14)15-13(17)16(2)3/h4-7,9H,8H2,1-3H3,(H,15,17)/b5-4+.
What are the key properties of 3-[4-[(E)-but-2-enyl]sulfanyl-3-chlorophenyl]-1,1-dimethylurea?
3-[4-[(E)-but-2-enyl]sulfanyl-3-chlorophenyl]-1,1-dimethylurea has a molecular weight of 284.81 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-but-2-enyl]sulfanyl-3-chlorophenyl]-1,1-dimethylurea is sourced from PubChem (CID 12833182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).