2,4-dichloro-N-(3-chloro-4-fluoro-5-methylphenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzenecarbothioamide

C19H19Cl3FN3O2S2 — CID 161056346

IUPAC2,4-dichloro-N-(3-chloro-4-fluoro-5-methylphenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzenecarbothioamide
SMILESCc1cc(NC(=S)c2cc(S(=O)(=O)N3CCN(C)CC3)c(Cl)cc2Cl)cc(Cl)c1F
InChIInChI=1S/C19H19Cl3FN3O2S2/c1-11-7-12(8-16(22)18(11)23)24-19(29)13-9-17(15(21)10-14(13)20)30(27,28)26-5-3-25(2)4-6-26/h7-10H,3-6H2,1-2H3,(H,24,29)
InChIKeyDTIRRBSQNYXUTE-UHFFFAOYSA-N
MW510.87 g/mol
LogP4.82
Rot. Bonds4

About 2,4-dichloro-N-(3-chloro-4-fluoro-5-methylphenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzenecarbothioamide

2,4-dichloro-N-(3-chloro-4-fluoro-5-methylphenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzenecarbothioamide (PubChem CID 161056346) has the molecular formula C19H19Cl3FN3O2S2 and a molecular weight of 510.87 g/mol. Its IUPAC name is 2,4-dichloro-N-(3-chloro-4-fluoro-5-methylphenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name2,4-dichloro-N-(3-chloro-4-fluoro-5-methylphenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzenecarbothioamide
PubChem CID161056346
Molecular FormulaC19H19Cl3FN3O2S2
Molecular Weight510.87 g/mol
Exact Mass509.00
IUPAC Name2,4-dichloro-N-(3-chloro-4-fluoro-5-methylphenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzenecarbothioamide
SMILESCc1cc(NC(=S)c2cc(S(=O)(=O)N3CCN(C)CC3)c(Cl)cc2Cl)cc(Cl)c1F
InChIInChI=1S/C19H19Cl3FN3O2S2/c1-11-7-12(8-16(22)18(11)23)24-19(29)13-9-17(15(21)10-14(13)20)30(27,28)26-5-3-25(2)4-6-26/h7-10H,3-6H2,1-2H3,(H,24,29)
InChIKeyDTIRRBSQNYXUTE-UHFFFAOYSA-N
XLogP4.82
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.87
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2,4-dichloro-N-(3-chloro-4-fluoro-5-methylphenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzenecarbothioamide?
The IUPAC name of 2,4-dichloro-N-(3-chloro-4-fluoro-5-methylphenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzenecarbothioamide (CID 161056346) is 2,4-dichloro-N-(3-chloro-4-fluoro-5-methylphenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzenecarbothioamide.
What is the SMILES notation for 2,4-dichloro-N-(3-chloro-4-fluoro-5-methylphenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzenecarbothioamide?
The canonical SMILES for 2,4-dichloro-N-(3-chloro-4-fluoro-5-methylphenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzenecarbothioamide is Cc1cc(NC(=S)c2cc(S(=O)(=O)N3CCN(C)CC3)c(Cl)cc2Cl)cc(Cl)c1F.
What is the InChIKey of 2,4-dichloro-N-(3-chloro-4-fluoro-5-methylphenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzenecarbothioamide?
The InChIKey is DTIRRBSQNYXUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl3FN3O2S2/c1-11-7-12(8-16(22)18(11)23)24-19(29)13-9-17(15(21)10-14(13)20)30(27,28)26-5-3-25(2)4-6-26/h7-10H,3-6H2,1-2H3,(H,24,29).
What are the key properties of 2,4-dichloro-N-(3-chloro-4-fluoro-5-methylphenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzenecarbothioamide?
2,4-dichloro-N-(3-chloro-4-fluoro-5-methylphenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzenecarbothioamide has a molecular weight of 510.87 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(3-chloro-4-fluoro-5-methylphenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzenecarbothioamide is sourced from PubChem (CID 161056346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).