1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-cyclopropylthiourea

C20H23ClN4O3S2 — CID 4662395

IUPAC1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-cyclopropylthiourea
SMILESO=S(=O)(Nc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c(NC(=S)NC2CC2)c1
InChIInChI=1S/C20H23ClN4O3S2/c21-14-1-3-16(4-2-14)24-30(26,27)17-7-8-19(25-9-11-28-12-10-25)18(13-17)23-20(29)22-15-5-6-15/h1-4,7-8,13,15,24H,5-6,9-12H2,(H2,22,23,29)
InChIKeyWTTKBPKCHJRLQD-UHFFFAOYSA-N
MW467.02 g/mol
LogP3.43
Rot. Bonds6

About 1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-cyclopropylthiourea

1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-cyclopropylthiourea (PubChem CID 4662395) has the molecular formula C20H23ClN4O3S2 and a molecular weight of 467.02 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-cyclopropylthiourea
PubChem CID4662395
Molecular FormulaC20H23ClN4O3S2
Molecular Weight467.02 g/mol
Exact Mass466.09
IUPAC Name1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-cyclopropylthiourea
SMILESO=S(=O)(Nc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c(NC(=S)NC2CC2)c1
InChIInChI=1S/C20H23ClN4O3S2/c21-14-1-3-16(4-2-14)24-30(26,27)17-7-8-19(25-9-11-28-12-10-25)18(13-17)23-20(29)22-15-5-6-15/h1-4,7-8,13,15,24H,5-6,9-12H2,(H2,22,23,29)
InChIKeyWTTKBPKCHJRLQD-UHFFFAOYSA-N
XLogP3.43
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.02
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(4-chlorophenyl)-4-(morpholin-4-yl)benzene-1-sulfonamide
CID 3875844
1-[3-[(2-Fluorophenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 3499709
1-[5-[(4-Chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 3578672
1-[3-[(2-Chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-prop-2-enylthiourea
CID 3635236
1-(3-Chlorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea
CID 4337596
1-(2-Methoxyethyl)-3-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)thiourea
CID 4639272
1-[3-[(4-Chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-(2-methoxyethyl)thiourea
CID 4854225
N-(4-chlorophenyl)-2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)acetamide
CID 16300183
1-(2-Morpholin-4-ylethyl)-3-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]thiourea
CID 44401689
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperazine-1-carbothioamide
CID 4194678
1-(2-Chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-morpholin-4-ylphenyl)thiourea
CID 3317823
1-(4-Chlorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea
CID 3898981

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-cyclopropylthiourea?
The IUPAC name of 1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-cyclopropylthiourea (CID 4662395) is 1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-cyclopropylthiourea.
What is the SMILES notation for 1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-cyclopropylthiourea?
The canonical SMILES for 1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-cyclopropylthiourea is O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c(NC(=S)NC2CC2)c1.
What is the InChIKey of 1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-cyclopropylthiourea?
The InChIKey is WTTKBPKCHJRLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3S2/c21-14-1-3-16(4-2-14)24-30(26,27)17-7-8-19(25-9-11-28-12-10-25)18(13-17)23-20(29)22-15-5-6-15/h1-4,7-8,13,15,24H,5-6,9-12H2,(H2,22,23,29).
What are the key properties of 1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-cyclopropylthiourea?
1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-cyclopropylthiourea has a molecular weight of 467.02 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-cyclopropylthiourea is sourced from PubChem (CID 4662395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).