1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea

C20H20N4O4S3 — CID 19678782

IUPAC1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea
SMILESCc1ccccc1NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H20N4O4S3/c1-14-4-2-3-5-19(14)24-31(27,28)18-12-8-16(9-13-18)23-20(29)22-15-6-10-17(11-7-15)30(21,25)26/h2-13,24H,1H3,(H2,21,25,26)(H2,22,23,29)
InChIKeyHNDNZLGRFGOTGD-UHFFFAOYSA-N
MW476.61 g/mol
LogP3.25
Rot. Bonds6

About 1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea

1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea (PubChem CID 19678782) has the molecular formula C20H20N4O4S3 and a molecular weight of 476.61 g/mol. Its IUPAC name is 1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea
PubChem CID19678782
Molecular FormulaC20H20N4O4S3
Molecular Weight476.61 g/mol
Exact Mass476.06
IUPAC Name1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea
SMILESCc1ccccc1NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H20N4O4S3/c1-14-4-2-3-5-19(14)24-31(27,28)18-12-8-16(9-13-18)23-20(29)22-15-6-10-17(11-7-15)30(21,25)26/h2-13,24H,1H3,(H2,21,25,26)(H2,22,23,29)
InChIKeyHNDNZLGRFGOTGD-UHFFFAOYSA-N
XLogP3.25
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19678783
1-(3-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
CID 19678720
1-cyclohexyl-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
CID 19678760
1-(1,3-benzodioxol-5-yl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
CID 17374728
1-(2-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 2207406
N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-phenylacetamide
CID 22306588
1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679014
4-(benzenesulfonamido)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]benzamide
CID 17052595
1-(4-methoxyphenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]urea
CID 1405682
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3-dimethylphenyl)thiourea
CID 19678548
1-(4-methoxyphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19678993
N-(4-fluorophenyl)-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 9416298

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea (CID 19678782) is 1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea is Cc1ccccc1NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is HNDNZLGRFGOTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S3/c1-14-4-2-3-5-19(14)24-31(27,28)18-12-8-16(9-13-18)23-20(29)22-15-6-10-17(11-7-15)30(21,25)26/h2-13,24H,1H3,(H2,21,25,26)(H2,22,23,29).
What are the key properties of 1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea?
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 476.61 g/mol, XLogP of 3.25, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 19678782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).