1-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea

C12H17N3O2S2 — CID 4086118

IUPAC1-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea
SMILESCNC(=S)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C12H17N3O2S2/c1-13-12(18)14-10-5-4-6-11(9-10)19(16,17)15-7-2-3-8-15/h4-6,9H,2-3,7-8H2,1H3,(H2,13,14,18)
InChIKeyQTHXUFMUWYEKOF-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.39
Rot. Bonds3

About 1-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea

1-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea (PubChem CID 4086118) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea
PubChem CID4086118
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC Name1-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea
SMILESCNC(=S)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C12H17N3O2S2/c1-13-12(18)14-10-5-4-6-11(9-10)19(16,17)15-7-2-3-8-15/h4-6,9H,2-3,7-8H2,1H3,(H2,13,14,18)
InChIKeyQTHXUFMUWYEKOF-UHFFFAOYSA-N
XLogP1.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 19680404
1-methyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 8668824
1-methyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 7941210
1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea
CID 43075994
N-(3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 8883555
3-phenyl-N-[(3-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]propanamide
CID 2962070
1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680441
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 53489084
2,6-difluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252564
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N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
CID 7929786

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea (CID 4086118) is 1-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea is CNC(=S)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 1-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is QTHXUFMUWYEKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2/c1-13-12(18)14-10-5-4-6-11(9-10)19(16,17)15-7-2-3-8-15/h4-6,9H,2-3,7-8H2,1H3,(H2,13,14,18).
What are the key properties of 1-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea?
1-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 299.42 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 4086118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).