1-[2-(4-chlorophenyl)sulfonylethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea

C15H17ClN2O2S3 — CID 2820333

IUPAC1-[2-(4-chlorophenyl)sulfonylethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
SMILESCNC(=S)N(CCS(=O)(=O)c1ccc(Cl)cc1)Cc1cccs1
InChIInChI=1S/C15H17ClN2O2S3/c1-17-15(21)18(11-13-3-2-9-22-13)8-10-23(19,20)14-6-4-12(16)5-7-14/h2-7,9H,8,10-11H2,1H3,(H,17,21)
InChIKeyVHQJDUMAUDRWBH-UHFFFAOYSA-N
MW388.97 g/mol
LogP3.18
Rot. Bonds6

About 1-[2-(4-chlorophenyl)sulfonylethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea

1-[2-(4-chlorophenyl)sulfonylethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 2820333) has the molecular formula C15H17ClN2O2S3 and a molecular weight of 388.97 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfonylethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfonylethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
PubChem CID2820333
Molecular FormulaC15H17ClN2O2S3
Molecular Weight388.97 g/mol
Exact Mass388.01
IUPAC Name1-[2-(4-chlorophenyl)sulfonylethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
SMILESCNC(=S)N(CCS(=O)(=O)c1ccc(Cl)cc1)Cc1cccs1
InChIInChI=1S/C15H17ClN2O2S3/c1-17-15(21)18(11-13-3-2-9-22-13)8-10-23(19,20)14-6-4-12(16)5-7-14/h2-7,9H,8,10-11H2,1H3,(H,17,21)
InChIKeyVHQJDUMAUDRWBH-UHFFFAOYSA-N
XLogP3.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.97
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfonylethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfonylethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea (CID 2820333) is 1-[2-(4-chlorophenyl)sulfonylethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfonylethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfonylethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea is CNC(=S)N(CCS(=O)(=O)c1ccc(Cl)cc1)Cc1cccs1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfonylethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is VHQJDUMAUDRWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S3/c1-17-15(21)18(11-13-3-2-9-22-13)8-10-23(19,20)14-6-4-12(16)5-7-14/h2-7,9H,8,10-11H2,1H3,(H,17,21).
What are the key properties of 1-[2-(4-chlorophenyl)sulfonylethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea?
1-[2-(4-chlorophenyl)sulfonylethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 388.97 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfonylethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2820333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).