1-(4-chlorophenyl)-3-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)urea

C15H17ClN2O3S3 — CID 2820431

IUPAC1-(4-chlorophenyl)-3-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)urea
SMILESCSc1sc(NC(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)C(C)C
InChIInChI=1S/C15H17ClN2O3S3/c1-9(2)24(20,21)12-8-13(23-14(12)22-3)18-15(19)17-11-6-4-10(16)5-7-11/h4-9H,1-3H3,(H2,17,18,19)
InChIKeyBFYOROZBNQZLNY-UHFFFAOYSA-N
MW404.97 g/mol
LogP4.95
Rot. Bonds5

About 1-(4-chlorophenyl)-3-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)urea

1-(4-chlorophenyl)-3-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)urea (PubChem CID 2820431) has the molecular formula C15H17ClN2O3S3 and a molecular weight of 404.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)urea
PubChem CID2820431
Molecular FormulaC15H17ClN2O3S3
Molecular Weight404.97 g/mol
Exact Mass404.01
IUPAC Name1-(4-chlorophenyl)-3-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)urea
SMILESCSc1sc(NC(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)C(C)C
InChIInChI=1S/C15H17ClN2O3S3/c1-9(2)24(20,21)12-8-13(23-14(12)22-3)18-15(19)17-11-6-4-10(16)5-7-11/h4-9H,1-3H3,(H2,17,18,19)
InChIKeyBFYOROZBNQZLNY-UHFFFAOYSA-N
XLogP4.95
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.97
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)urea (CID 2820431) is 1-(4-chlorophenyl)-3-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)urea is CSc1sc(NC(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)C(C)C.
What is the InChIKey of 1-(4-chlorophenyl)-3-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)urea?
The InChIKey is BFYOROZBNQZLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3S3/c1-9(2)24(20,21)12-8-13(23-14(12)22-3)18-15(19)17-11-6-4-10(16)5-7-11/h4-9H,1-3H3,(H2,17,18,19).
What are the key properties of 1-(4-chlorophenyl)-3-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)urea?
1-(4-chlorophenyl)-3-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)urea has a molecular weight of 404.97 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)urea is sourced from PubChem (CID 2820431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).