1-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-prop-2-enylthiourea

C20H23ClN4O3S2 — CID 3635236

IUPAC1-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C20H23ClN4O3S2/c1-2-9-22-20(29)23-15-7-8-18(25-10-12-28-13-11-25)19(14-15)30(26,27)24-17-6-4-3-5-16(17)21/h2-8,14,24H,1,9-13H2,(H2,22,23,29)
InChIKeyURFCFKSHNJEAJF-UHFFFAOYSA-N
MW467.02 g/mol
LogP3.45
Rot. Bonds7

About 1-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-prop-2-enylthiourea

1-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-prop-2-enylthiourea (PubChem CID 3635236) has the molecular formula C20H23ClN4O3S2 and a molecular weight of 467.02 g/mol. Its IUPAC name is 1-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-prop-2-enylthiourea
PubChem CID3635236
Molecular FormulaC20H23ClN4O3S2
Molecular Weight467.02 g/mol
Exact Mass466.09
IUPAC Name1-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C20H23ClN4O3S2/c1-2-9-22-20(29)23-15-7-8-18(25-10-12-28-13-11-25)19(14-15)30(26,27)24-17-6-4-3-5-16(17)21/h2-8,14,24H,1,9-13H2,(H2,22,23,29)
InChIKeyURFCFKSHNJEAJF-UHFFFAOYSA-N
XLogP3.45
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.02
LogP ≤ 53.45
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-(2-chlorophenyl)-2-(morpholin-4-yl)benzene-1-sulfonamide
CID 5010173
1-[3-[(2-Fluorophenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 3499709
5-Amino-N-(2-chloro-phenyl)-2-piperidin-1-yl-benzenesulfonamide
CID 3767555
1-[5-[(4-Chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 3578672
5-amino-N-(2,5-dichlorophenyl)-2-(morpholin-4-yl)benzene-1-sulfonamide
CID 3870175
N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]acetamide
CID 4308297
1-[3-[(4-Chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-(2-methoxyethyl)thiourea
CID 4854225
1-[4-Chloro-3-(4-morpholinylsulfonyl)phenyl]-3-phenylurea
CID 5128497
N-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-2-methylpropanamide
CID 4173641
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperazine-1-carbothioamide
CID 4194678
N-(4-bromo-2-chlorophenyl)-N'-[3-(4-morpholinylsulfonyl)phenyl]thiourea
CID 2954814
1-(2-Chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-morpholin-4-ylphenyl)thiourea
CID 3317823

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-prop-2-enylthiourea (CID 3635236) is 1-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of 1-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-prop-2-enylthiourea?
The InChIKey is URFCFKSHNJEAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3S2/c1-2-9-22-20(29)23-15-7-8-18(25-10-12-28-13-11-25)19(14-15)30(26,27)24-17-6-4-3-5-16(17)21/h2-8,14,24H,1,9-13H2,(H2,22,23,29).
What are the key properties of 1-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-prop-2-enylthiourea?
1-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-prop-2-enylthiourea has a molecular weight of 467.02 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 3635236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).