1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]thiourea

C17H18Cl2N4O3S2 — CID 46227018

IUPAC1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]thiourea
SMILESCS(=O)(=O)Nc1ccc(CCC(=O)NNC(=S)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H18Cl2N4O3S2/c1-28(25,26)23-12-5-2-11(3-6-12)4-9-16(24)21-22-17(27)20-13-7-8-14(18)15(19)10-13/h2-3,5-8,10,23H,4,9H2,1H3,(H,21,24)(H2,20,22,27)
InChIKeyCJZCJYPUCACIAU-UHFFFAOYSA-N
MW461.40 g/mol
LogP3.32
Rot. Bonds6

About 1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]thiourea

1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]thiourea (PubChem CID 46227018) has the molecular formula C17H18Cl2N4O3S2 and a molecular weight of 461.40 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]thiourea
PubChem CID46227018
Molecular FormulaC17H18Cl2N4O3S2
Molecular Weight461.40 g/mol
Exact Mass460.02
IUPAC Name1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]thiourea
SMILESCS(=O)(=O)Nc1ccc(CCC(=O)NNC(=S)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H18Cl2N4O3S2/c1-28(25,26)23-12-5-2-11(3-6-12)4-9-16(24)21-22-17(27)20-13-7-8-14(18)15(19)10-13/h2-3,5-8,10,23H,4,9H2,1H3,(H,21,24)(H2,20,22,27)
InChIKeyCJZCJYPUCACIAU-UHFFFAOYSA-N
XLogP3.32
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]thiourea (CID 46227018) is 1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]thiourea is CS(=O)(=O)Nc1ccc(CCC(=O)NNC(=S)Nc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]thiourea?
The InChIKey is CJZCJYPUCACIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O3S2/c1-28(25,26)23-12-5-2-11(3-6-12)4-9-16(24)21-22-17(27)20-13-7-8-14(18)15(19)10-13/h2-3,5-8,10,23H,4,9H2,1H3,(H,21,24)(H2,20,22,27).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]thiourea?
1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]thiourea has a molecular weight of 461.40 g/mol, XLogP of 3.32, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]thiourea is sourced from PubChem (CID 46227018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).