1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea

C19H23N3O2S2 — CID 19680462

IUPAC1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C
InChIInChI=1S/C19H23N3O2S2/c1-14-5-6-17(13-15(14)2)21-19(25)20-16-7-9-18(10-8-16)26(23,24)22-11-3-4-12-22/h5-10,13H,3-4,11-12H2,1-2H3,(H2,20,21,25)
InChIKeyYWRQWQPSNVKHTE-UHFFFAOYSA-N
MW389.55 g/mol
LogP3.90
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea

1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea (PubChem CID 19680462) has the molecular formula C19H23N3O2S2 and a molecular weight of 389.55 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
PubChem CID19680462
Molecular FormulaC19H23N3O2S2
Molecular Weight389.55 g/mol
Exact Mass389.12
IUPAC Name1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C
InChIInChI=1S/C19H23N3O2S2/c1-14-5-6-17(13-15(14)2)21-19(25)20-16-7-9-18(10-8-16)26(23,24)22-11-3-4-12-22/h5-10,13H,3-4,11-12H2,1-2H3,(H2,20,21,25)
InChIKeyYWRQWQPSNVKHTE-UHFFFAOYSA-N
XLogP3.90
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 53.90
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-(3,4-dimethoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 1296321
4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide
CID 2600312
1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 2732072
1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 23767543
1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680441
1-(3-methylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 19075566
1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 53489084
1-(2-fluoro-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 53364857
1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680447
2,4,5-trimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 100709394
1-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 3941719
(3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 41302306

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea (CID 19680462) is 1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea is Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is YWRQWQPSNVKHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S2/c1-14-5-6-17(13-15(14)2)21-19(25)20-16-7-9-18(10-8-16)26(23,24)22-11-3-4-12-22/h5-10,13H,3-4,11-12H2,1-2H3,(H2,20,21,25).
What are the key properties of 1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 389.55 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 19680462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).