1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea

C18H21N3O3S2 — CID 19680447

IUPAC1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
SMILESCOc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H21N3O3S2/c1-24-17-7-3-2-6-16(17)20-18(25)19-14-8-10-15(11-9-14)26(22,23)21-12-4-5-13-21/h2-3,6-11H,4-5,12-13H2,1H3,(H2,19,20,25)
InChIKeyXSONJACFQFWOPX-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.29
Rot. Bonds5

About 1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea

1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea (PubChem CID 19680447) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
PubChem CID19680447
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
SMILESCOc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H21N3O3S2/c1-24-17-7-3-2-6-16(17)20-18(25)19-14-8-10-15(11-9-14)26(22,23)21-12-4-5-13-21/h2-3,6-11H,4-5,12-13H2,1H3,(H2,19,20,25)
InChIKeyXSONJACFQFWOPX-UHFFFAOYSA-N
XLogP3.29
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea
CID 4270469
1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 25035866
1-(3,4-dimethoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 1296321
2-(2-methoxyanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9080500
N-(2-methoxyphenyl)-2-(4-piperidin-1-ylsulfonylanilino)acetamide
CID 9083951
3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
CID 4650029
1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 23959078
1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680462
1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea
CID 19678627
3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 5175821
1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 2732072
1-(2-ethoxyphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679035

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea (CID 19680447) is 1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea is COc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is XSONJACFQFWOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-24-17-7-3-2-6-16(17)20-18(25)19-14-8-10-15(11-9-14)26(22,23)21-12-4-5-13-21/h2-3,6-11H,4-5,12-13H2,1H3,(H2,19,20,25).
What are the key properties of 1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 391.52 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 19680447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).