2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide

C20H23N3O4S2 — CID 4635150

IUPAC2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
SMILESCc1cccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C20H23N3O4S2/c1-15-5-4-6-17(13-15)27-14-19(24)22-20(28)21-16-7-9-18(10-8-16)29(25,26)23-11-2-3-12-23/h4-10,13H,2-3,11-12,14H2,1H3,(H2,21,22,24,28)
InChIKeyZOLOIKHYGIYNHX-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.67
Rot. Bonds6

About 2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide

2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide (PubChem CID 4635150) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
PubChem CID4635150
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Name2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
SMILESCc1cccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C20H23N3O4S2/c1-15-5-4-6-17(13-15)27-14-19(24)22-20(28)21-16-7-9-18(10-8-16)29(25,26)23-11-2-3-12-23/h4-10,13H,2-3,11-12,14H2,1H3,(H2,21,22,24,28)
InChIKeyZOLOIKHYGIYNHX-UHFFFAOYSA-N
XLogP2.67
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4634964
2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 5208356
2-(3-methylphenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9415053
N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4635154
2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 108736263
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3393487
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(3-methylphenoxy)acetamide
CID 4946376
N-[3-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethoxy]phenyl]propanamide
CID 18870292
2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 3316791
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide
CID 1014399
2-(4-bromo-2-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 1015248
3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4955260

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide (CID 4635150) is 2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide is Cc1cccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide?
The InChIKey is ZOLOIKHYGIYNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-15-5-4-6-17(13-15)27-14-19(24)22-20(28)21-16-7-9-18(10-8-16)29(25,26)23-11-2-3-12-23/h4-10,13H,2-3,11-12,14H2,1H3,(H2,21,22,24,28).
What are the key properties of 2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide?
2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide has a molecular weight of 433.56 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 4635150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).