3,5-dichloro-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide

C23H19Cl2N3O2S — CID 17186892

IUPAC3,5-dichloro-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
SMILESCCN(C(=O)c1ccccc1NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1)c1ccccc1
InChIInChI=1S/C23H19Cl2N3O2S/c1-2-28(18-8-4-3-5-9-18)22(30)19-10-6-7-11-20(19)26-23(31)27-21(29)15-12-16(24)14-17(25)13-15/h3-14H,2H2,1H3,(H2,26,27,29,31)
InChIKeySYHVFKGBFIEFPE-UHFFFAOYSA-N
MW472.40 g/mol
LogP5.79
Rot. Bonds5

About 3,5-dichloro-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide

3,5-dichloro-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 17186892) has the molecular formula C23H19Cl2N3O2S and a molecular weight of 472.40 g/mol. Its IUPAC name is 3,5-dichloro-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
PubChem CID17186892
Molecular FormulaC23H19Cl2N3O2S
Molecular Weight472.40 g/mol
Exact Mass471.06
IUPAC Name3,5-dichloro-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
SMILESCCN(C(=O)c1ccccc1NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1)c1ccccc1
InChIInChI=1S/C23H19Cl2N3O2S/c1-2-28(18-8-4-3-5-9-18)22(30)19-10-6-7-11-20(19)26-23(31)27-21(29)15-12-16(24)14-17(25)13-15/h3-14H,2H2,1H3,(H2,26,27,29,31)
InChIKeySYHVFKGBFIEFPE-UHFFFAOYSA-N
XLogP5.79
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.40
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylcarbamoyl]benzoate
CID 17186901
5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17186889
2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17186895
2-(cyclopropanecarbonylcarbamothioylamino)-N-ethyl-N-phenylbenzamide
CID 17186809
2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17186891
5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17186882
3-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17186866
3,5-dichloro-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 17133732
2-[(4-chlorophenyl)carbamoylamino]-N-ethyl-N-phenylbenzamide
CID 17186609
methyl 3-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamoyl]benzoate
CID 17186778
N-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide
CID 4937543
3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17133828

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide (CID 17186892) is 3,5-dichloro-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide is CCN(C(=O)c1ccccc1NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1)c1ccccc1.
What is the InChIKey of 3,5-dichloro-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is SYHVFKGBFIEFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O2S/c1-2-28(18-8-4-3-5-9-18)22(30)19-10-6-7-11-20(19)26-23(31)27-21(29)15-12-16(24)14-17(25)13-15/h3-14H,2H2,1H3,(H2,26,27,29,31).
What are the key properties of 3,5-dichloro-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
3,5-dichloro-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 472.40 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17186892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).