1-(3-chlorophenyl)-3-[[3-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]thiourea

C20H15ClF2N4O3S2 — CID 4847868

IUPAC1-(3-chlorophenyl)-3-[[3-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]thiourea
SMILESO=C(NNC(=S)Nc1cccc(Cl)c1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C20H15ClF2N4O3S2/c21-13-4-2-5-14(10-13)24-20(31)26-25-19(28)12-3-1-6-15(9-12)27-32(29,30)16-7-8-17(22)18(23)11-16/h1-11,27H,(H,25,28)(H2,24,26,31)
InChIKeyJGWXIQSBWYHPQE-UHFFFAOYSA-N
MW496.95 g/mol
LogP4.05
Rot. Bonds5

About 1-(3-chlorophenyl)-3-[[3-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]thiourea

1-(3-chlorophenyl)-3-[[3-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]thiourea (PubChem CID 4847868) has the molecular formula C20H15ClF2N4O3S2 and a molecular weight of 496.95 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[3-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[3-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]thiourea
PubChem CID4847868
Molecular FormulaC20H15ClF2N4O3S2
Molecular Weight496.95 g/mol
Exact Mass496.02
IUPAC Name1-(3-chlorophenyl)-3-[[3-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]thiourea
SMILESO=C(NNC(=S)Nc1cccc(Cl)c1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C20H15ClF2N4O3S2/c21-13-4-2-5-14(10-13)24-20(31)26-25-19(28)12-3-1-6-15(9-12)27-32(29,30)16-7-8-17(22)18(23)11-16/h1-11,27H,(H,25,28)(H2,24,26,31)
InChIKeyJGWXIQSBWYHPQE-UHFFFAOYSA-N
XLogP4.05
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.95
LogP ≤ 54.05
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-chlorophenyl)-3-[[3-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[3-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]thiourea (CID 4847868) is 1-(3-chlorophenyl)-3-[[3-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[3-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[3-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]thiourea is O=C(NNC(=S)Nc1cccc(Cl)c1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[3-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]thiourea?
The InChIKey is JGWXIQSBWYHPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N4O3S2/c21-13-4-2-5-14(10-13)24-20(31)26-25-19(28)12-3-1-6-15(9-12)27-32(29,30)16-7-8-17(22)18(23)11-16/h1-11,27H,(H,25,28)(H2,24,26,31).
What are the key properties of 1-(3-chlorophenyl)-3-[[3-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]thiourea?
1-(3-chlorophenyl)-3-[[3-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]thiourea has a molecular weight of 496.95 g/mol, XLogP of 4.05, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[3-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]thiourea is sourced from PubChem (CID 4847868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).