1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea

C18H21ClN4O5S3 — CID 3882198

IUPAC1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
SMILESNS(=O)(=O)c1ccc(CNC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1
InChIInChI=1S/C18H21ClN4O5S3/c19-16-6-5-15(31(26,27)23-7-9-28-10-8-23)11-17(16)22-18(29)21-12-13-1-3-14(4-2-13)30(20,24)25/h1-6,11H,7-10,12H2,(H2,20,24,25)(H2,21,22,29)
InChIKeyYIOQLCMGCPTLOQ-UHFFFAOYSA-N
MW505.04 g/mol
LogP1.49
Rot. Bonds6

About 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea

1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea (PubChem CID 3882198) has the molecular formula C18H21ClN4O5S3 and a molecular weight of 505.04 g/mol. Its IUPAC name is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
PubChem CID3882198
Molecular FormulaC18H21ClN4O5S3
Molecular Weight505.04 g/mol
Exact Mass504.04
IUPAC Name1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
SMILESNS(=O)(=O)c1ccc(CNC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1
InChIInChI=1S/C18H21ClN4O5S3/c19-16-6-5-15(31(26,27)23-7-9-28-10-8-23)11-17(16)22-18(29)21-12-13-1-3-14(4-2-13)30(20,24)25/h1-6,11H,7-10,12H2,(H2,20,24,25)(H2,21,22,29)
InChIKeyYIOQLCMGCPTLOQ-UHFFFAOYSA-N
XLogP1.49
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.04
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea?
The IUPAC name of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea (CID 3882198) is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea.
What is the SMILES notation for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea?
The canonical SMILES for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea is NS(=O)(=O)c1ccc(CNC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1.
What is the InChIKey of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea?
The InChIKey is YIOQLCMGCPTLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O5S3/c19-16-6-5-15(31(26,27)23-7-9-28-10-8-23)11-17(16)22-18(29)21-12-13-1-3-14(4-2-13)30(20,24)25/h1-6,11H,7-10,12H2,(H2,20,24,25)(H2,21,22,29).
What are the key properties of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea?
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea has a molecular weight of 505.04 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 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-[(4-sulfamoylphenyl)methyl]thiourea is sourced from PubChem (CID 3882198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).