1-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-methylthiourea

C19H24N4O3S2 — CID 3656882

IUPAC1-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-methylthiourea
SMILESCNC(=S)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C19H24N4O3S2/c1-20-19(27)21-15-7-10-17(23-11-3-4-12-23)18(13-15)28(24,25)22-14-5-8-16(26-2)9-6-14/h5-10,13,22H,3-4,11-12H2,1-2H3,(H2,20,21,27)
InChIKeyFQHZFAUENMMWQY-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.01
Rot. Bonds6

About 1-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-methylthiourea

1-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-methylthiourea (PubChem CID 3656882) has the molecular formula C19H24N4O3S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-methylthiourea
PubChem CID3656882
Molecular FormulaC19H24N4O3S2
Molecular Weight420.56 g/mol
Exact Mass420.13
IUPAC Name1-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-methylthiourea
SMILESCNC(=S)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C19H24N4O3S2/c1-20-19(27)21-15-7-10-17(23-11-3-4-12-23)18(13-15)28(24,25)22-14-5-8-16(26-2)9-6-14/h5-10,13,22H,3-4,11-12H2,1-2H3,(H2,20,21,27)
InChIKeyFQHZFAUENMMWQY-UHFFFAOYSA-N
XLogP3.01
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-methylthiourea?
The IUPAC name of 1-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-methylthiourea (CID 3656882) is 1-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-methylthiourea.
What is the SMILES notation for 1-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-methylthiourea?
The canonical SMILES for 1-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-methylthiourea is CNC(=S)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccc(OC)cc2)c1.
What is the InChIKey of 1-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-methylthiourea?
The InChIKey is FQHZFAUENMMWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S2/c1-20-19(27)21-15-7-10-17(23-11-3-4-12-23)18(13-15)28(24,25)22-14-5-8-16(26-2)9-6-14/h5-10,13,22H,3-4,11-12H2,1-2H3,(H2,20,21,27).
What are the key properties of 1-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-methylthiourea?
1-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-methylthiourea has a molecular weight of 420.56 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-methylthiourea is sourced from PubChem (CID 3656882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).