1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea

C18H21N3O3S2 — CID 42993074

IUPAC1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O
InChIInChI=1S/C18H21N3O3S2/c1-13-6-2-3-7-15(13)19-18(25)20-16-12-14(8-9-17(16)22)26(23,24)21-10-4-5-11-21/h2-3,6-9,12,22H,4-5,10-11H2,1H3,(H2,19,20,25)
InChIKeyZWSNJDVUOZYKRY-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.29
Rot. Bonds4

About 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea

1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea (PubChem CID 42993074) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea
PubChem CID42993074
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O
InChIInChI=1S/C18H21N3O3S2/c1-13-6-2-3-7-15(13)19-18(25)20-16-12-14(8-9-17(16)22)26(23,24)21-10-4-5-11-21/h2-3,6-9,12,22H,4-5,10-11H2,1H3,(H2,19,20,25)
InChIKeyZWSNJDVUOZYKRY-UHFFFAOYSA-N
XLogP3.29
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-methoxyphenyl)thiourea
CID 42993075
1-methyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 7941210
1-benzyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 3991323
1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8659898
1-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea
CID 7943124
5-(azepan-1-ylsulfonyl)-2-methyl-N-(2-methylphenyl)benzamide
CID 53281813
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 51186069
2-bromo-N-(2-methylphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 1216575
2-methyl-4-piperidin-1-ylsulfonylphenol
CID 138059728
1-(2-methylphenyl)-3-[(Z)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea
CID 136680594
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea
CID 4270469
1-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-ethylphenyl)thiourea
CID 55426927

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea (CID 42993074) is 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O.
What is the InChIKey of 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea?
The InChIKey is ZWSNJDVUOZYKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-13-6-2-3-7-15(13)19-18(25)20-16-12-14(8-9-17(16)22)26(23,24)21-10-4-5-11-21/h2-3,6-9,12,22H,4-5,10-11H2,1H3,(H2,19,20,25).
What are the key properties of 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea?
1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea has a molecular weight of 391.52 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 42993074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).