1-[4-[(2,5-dichlorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea

C20H18Cl2N4O2S2 — CID 175587617

IUPAC1-[4-[(2,5-dichlorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
SMILESO=S(=O)(NCc1cc(Cl)ccc1Cl)c1ccc(NC(=S)NCc2ccncc2)cc1
InChIInChI=1S/C20H18Cl2N4O2S2/c21-16-1-6-19(22)15(11-16)13-25-30(27,28)18-4-2-17(3-5-18)26-20(29)24-12-14-7-9-23-10-8-14/h1-11,25H,12-13H2,(H2,24,26,29)
InChIKeyXZXBRSPNDZARAQ-UHFFFAOYSA-N
MW481.43 g/mol
LogP4.35
Rot. Bonds7

About 1-[4-[(2,5-dichlorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea

1-[4-[(2,5-dichlorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea (PubChem CID 175587617) has the molecular formula C20H18Cl2N4O2S2 and a molecular weight of 481.43 g/mol. Its IUPAC name is 1-[4-[(2,5-dichlorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-[(2,5-dichlorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
PubChem CID175587617
Molecular FormulaC20H18Cl2N4O2S2
Molecular Weight481.43 g/mol
Exact Mass480.02
IUPAC Name1-[4-[(2,5-dichlorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
SMILESO=S(=O)(NCc1cc(Cl)ccc1Cl)c1ccc(NC(=S)NCc2ccncc2)cc1
InChIInChI=1S/C20H18Cl2N4O2S2/c21-16-1-6-19(22)15(11-16)13-25-30(27,28)18-4-2-17(3-5-18)26-20(29)24-12-14-7-9-23-10-8-14/h1-11,25H,12-13H2,(H2,24,26,29)
InChIKeyXZXBRSPNDZARAQ-UHFFFAOYSA-N
XLogP4.35
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 175587592
1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 175587898
1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]thiourea
CID 175587630
1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
CID 3261165
1-[4-(2-aminoethylsulfamoyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea;hydrochloride
CID 155549838
1-[4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylsulfamoyl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 11685488
1-(4-bromo-3-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 100596259
1-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222969
1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 171778499
1-[(3,4-dichlorophenyl)methyl]-3-(4-sulfamoylphenyl)thiourea
CID 19649416
1-(2,5-dichlorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea
CID 19680524
N-[2-chloro-4-[(2,5-dichlorophenyl)methylsulfamoyl]phenyl]acetamide
CID 3751983

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,5-dichlorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-[4-[(2,5-dichlorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea (CID 175587617) is 1-[4-[(2,5-dichlorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-[(2,5-dichlorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-[4-[(2,5-dichlorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea is O=S(=O)(NCc1cc(Cl)ccc1Cl)c1ccc(NC(=S)NCc2ccncc2)cc1.
What is the InChIKey of 1-[4-[(2,5-dichlorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea?
The InChIKey is XZXBRSPNDZARAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O2S2/c21-16-1-6-19(22)15(11-16)13-25-30(27,28)18-4-2-17(3-5-18)26-20(29)24-12-14-7-9-23-10-8-14/h1-11,25H,12-13H2,(H2,24,26,29).
What are the key properties of 1-[4-[(2,5-dichlorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea?
1-[4-[(2,5-dichlorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea has a molecular weight of 481.43 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,5-dichlorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 175587617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).