3,4-dichloro-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

C19H20Cl2N4O3S2 — CID 5114025

IUPAC3,4-dichloro-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCS(=O)(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H20Cl2N4O3S2/c1-30(27,28)25-10-8-24(9-11-25)17-5-3-2-4-16(17)22-19(29)23-18(26)13-6-7-14(20)15(21)12-13/h2-7,12H,8-11H2,1H3,(H2,22,23,26,29)
InChIKeyMOVOWYKKWDTDOX-UHFFFAOYSA-N
MW487.43 g/mol
LogP3.20
Rot. Bonds4

About 3,4-dichloro-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

3,4-dichloro-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 5114025) has the molecular formula C19H20Cl2N4O3S2 and a molecular weight of 487.43 g/mol. Its IUPAC name is 3,4-dichloro-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID5114025
Molecular FormulaC19H20Cl2N4O3S2
Molecular Weight487.43 g/mol
Exact Mass486.04
IUPAC Name3,4-dichloro-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCS(=O)(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H20Cl2N4O3S2/c1-30(27,28)25-10-8-24(9-11-25)17-5-3-2-4-16(17)22-19(29)23-18(26)13-6-7-14(20)15(21)12-13/h2-7,12H,8-11H2,1H3,(H2,22,23,26,29)
InChIKeyMOVOWYKKWDTDOX-UHFFFAOYSA-N
XLogP3.20
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3363390
4-methoxy-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3949291
3,4-dichloro-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1278265
N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 4273650
N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
CID 3655401
3-chloro-4-ethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4540737
3-chloro-4-methoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 3942245
3,4-dichloro-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 960458
3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17317446
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 22779701
3,4-dichloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 4030604
methyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
CID 17336341

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (CID 5114025) is 3,4-dichloro-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is CS(=O)(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 3,4-dichloro-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is MOVOWYKKWDTDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O3S2/c1-30(27,28)25-10-8-24(9-11-25)17-5-3-2-4-16(17)22-19(29)23-18(26)13-6-7-14(20)15(21)12-13/h2-7,12H,8-11H2,1H3,(H2,22,23,26,29).
What are the key properties of 3,4-dichloro-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
3,4-dichloro-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 487.43 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 5114025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).