1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-morpholin-4-ylphenyl)thiourea

C21H25ClN4O4S2 — CID 3317823

IUPAC1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-morpholin-4-ylphenyl)thiourea
SMILESO=S(=O)(c1ccc(Cl)c(NC(=S)Nc2ccccc2N2CCOCC2)c1)N1CCOCC1
InChIInChI=1S/C21H25ClN4O4S2/c22-17-6-5-16(32(27,28)26-9-13-30-14-10-26)15-19(17)24-21(31)23-18-3-1-2-4-20(18)25-7-11-29-12-8-25/h1-6,15H,7-14H2,(H2,23,24,31)
InChIKeyCYTLZVWULNJAQY-UHFFFAOYSA-N
MW497.04 g/mol
LogP3.01
Rot. Bonds5

About 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-morpholin-4-ylphenyl)thiourea

1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-morpholin-4-ylphenyl)thiourea (PubChem CID 3317823) has the molecular formula C21H25ClN4O4S2 and a molecular weight of 497.04 g/mol. Its IUPAC name is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-morpholin-4-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-morpholin-4-ylphenyl)thiourea
PubChem CID3317823
Molecular FormulaC21H25ClN4O4S2
Molecular Weight497.04 g/mol
Exact Mass496.10
IUPAC Name1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-morpholin-4-ylphenyl)thiourea
SMILESO=S(=O)(c1ccc(Cl)c(NC(=S)Nc2ccccc2N2CCOCC2)c1)N1CCOCC1
InChIInChI=1S/C21H25ClN4O4S2/c22-17-6-5-16(32(27,28)26-9-13-30-14-10-26)15-19(17)24-21(31)23-18-3-1-2-4-20(18)25-7-11-29-12-8-25/h1-6,15H,7-14H2,(H2,23,24,31)
InChIKeyCYTLZVWULNJAQY-UHFFFAOYSA-N
XLogP3.01
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
4-chloro-N-(2-morpholin-4-ylphenyl)benzenesulfonamide
CID 4794708
1-[3-[(4-Chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-(2-methoxyethyl)thiourea
CID 4854225
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperazine-1-carbothioamide
CID 4194678
N-(2-chlorophenyl)-4-(phenylsulfonyl)piperazine-1-carbothioamide
CID 20180747
1-(4-Chlorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea
CID 3898981
Ethyl 4-[(2-chloro-5-morpholin-4-ylsulfonylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 4176209
3-(2-Chloro-5-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea
CID 4557000
1-[5-[(4-Chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-cyclopropylthiourea
CID 4662395

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-morpholin-4-ylphenyl)thiourea?
The IUPAC name of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-morpholin-4-ylphenyl)thiourea (CID 3317823) is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-morpholin-4-ylphenyl)thiourea.
What is the SMILES notation for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-morpholin-4-ylphenyl)thiourea?
The canonical SMILES for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-morpholin-4-ylphenyl)thiourea is O=S(=O)(c1ccc(Cl)c(NC(=S)Nc2ccccc2N2CCOCC2)c1)N1CCOCC1.
What is the InChIKey of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-morpholin-4-ylphenyl)thiourea?
The InChIKey is CYTLZVWULNJAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4S2/c22-17-6-5-16(32(27,28)26-9-13-30-14-10-26)15-19(17)24-21(31)23-18-3-1-2-4-20(18)25-7-11-29-12-8-25/h1-6,15H,7-14H2,(H2,23,24,31).
What are the key properties of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-morpholin-4-ylphenyl)thiourea?
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-morpholin-4-ylphenyl)thiourea has a molecular weight of 497.04 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-morpholin-4-ylphenyl)thiourea is sourced from PubChem (CID 3317823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).