(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea

C12H17N3O2S2 — CID 169356616

IUPAC(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea
SMILESCS(=O)(=O)c1ccc(N2CCCC2)cc1NC(N)=S
InChIInChI=1S/C12H17N3O2S2/c1-19(16,17)11-5-4-9(15-6-2-3-7-15)8-10(11)14-12(13)18/h4-5,8H,2-3,6-7H2,1H3,(H3,13,14,18)
InChIKeyIDDGZQJOXQQPFV-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.35
Rot. Bonds3

About (2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea

(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea (PubChem CID 169356616) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is (2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea.

Molecular Properties

Compound Name(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea
PubChem CID169356616
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC Name(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea
SMILESCS(=O)(=O)c1ccc(N2CCCC2)cc1NC(N)=S
InChIInChI=1S/C12H17N3O2S2/c1-19(16,17)11-5-4-9(15-6-2-3-7-15)8-10(11)14-12(13)18/h4-5,8H,2-3,6-7H2,1H3,(H3,13,14,18)
InChIKeyIDDGZQJOXQQPFV-UHFFFAOYSA-N
XLogP1.35
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1Z)-2-amino-2-imino-N-(2-methylsulfonyl-5-piperidin-1-ylanilino)ethanimidoyl cyanide
CID 172977456
1-(3-bromo-4-methylsulfonylphenyl)piperidine
CID 169336524
2-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]ethene-1,1,2-tricarbonitrile
CID 168607800
ethane;methyl 2-methylsulfonyl-4-piperidin-1-ylbenzoate;propane
CID 145014951
[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiourea
CID 169357403
methyl 4-[5-(azepan-1-yl)-2-methylsulfonylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561084
tert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 169356250
(2,4-dimethyl-5-methylsulfonylphenyl)thiourea
CID 169356929
N-(2-chloro-5-pyrrolidin-1-ylphenyl)methanesulfonamide
CID 110361942
[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]thiourea
CID 169360063
[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea
CID 169356268
2-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide
CID 80646144

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea?
The IUPAC name of (2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea (CID 169356616) is (2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea.
What is the SMILES notation for (2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea?
The canonical SMILES for (2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea is CS(=O)(=O)c1ccc(N2CCCC2)cc1NC(N)=S.
What is the InChIKey of (2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea?
The InChIKey is IDDGZQJOXQQPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2/c1-19(16,17)11-5-4-9(15-6-2-3-7-15)8-10(11)14-12(13)18/h4-5,8H,2-3,6-7H2,1H3,(H3,13,14,18).
What are the key properties of (2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea?
(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea has a molecular weight of 299.42 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea is sourced from PubChem (CID 169356616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).