2,4-dichloro-N-[2-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide

C18H18Cl2N4O2S — CID 35780060

IUPAC2,4-dichloro-N-[2-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
SMILESCc1cccc(NC(=S)NNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C18H18Cl2N4O2S/c1-10-4-3-5-15(11(10)2)22-18(27)24-23-16(25)9-21-17(26)13-7-6-12(19)8-14(13)20/h3-8H,9H2,1-2H3,(H,21,26)(H,23,25)(H2,22,24,27)
InChIKeyHZDGKUPWWCVOPP-UHFFFAOYSA-N
MW425.34 g/mol
LogP3.36
Rot. Bonds4

About 2,4-dichloro-N-[2-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide

2,4-dichloro-N-[2-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 35780060) has the molecular formula C18H18Cl2N4O2S and a molecular weight of 425.34 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID35780060
Molecular FormulaC18H18Cl2N4O2S
Molecular Weight425.34 g/mol
Exact Mass424.05
IUPAC Name2,4-dichloro-N-[2-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
SMILESCc1cccc(NC(=S)NNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C18H18Cl2N4O2S/c1-10-4-3-5-15(11(10)2)22-18(27)24-23-16(25)9-21-17(26)13-7-6-12(19)8-14(13)20/h3-8H,9H2,1-2H3,(H,21,26)(H,23,25)(H2,22,24,27)
InChIKeyHZDGKUPWWCVOPP-UHFFFAOYSA-N
XLogP3.36
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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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Related Compounds

2,4-dichloro-N-[2-(2,3-dimethylanilino)-2-oxoethyl]benzamide
CID 9342302
2,4-dichloro-N-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]benzamide
CID 27808106
1-[(2-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 4873618
1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 4873617
2,4-dichloro-N-[2-(naphthalen-1-ylamino)-2-oxoethyl]benzamide
CID 24637845
1-(2-chlorophenyl)-3-[(2,4-dichlorobenzoyl)amino]thiourea
CID 13329340
2,4-dichloro-N-[2-[2-(3-methylbutanoyl)hydrazinyl]-2-oxoethyl]benzamide
CID 41387806
3-chloro-N-[2-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
CID 9468642
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,5-difluorobenzamide
CID 24681848
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-difluorobenzamide
CID 26661170
2,4-dichloro-N-[2-[2-(2-methylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]benzamide
CID 9472501
2,4-dichloro-N-[(2,6-dimethylphenyl)carbamothioyl]benzamide
CID 1342825

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[2-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide (CID 35780060) is 2,4-dichloro-N-[2-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide is Cc1cccc(NC(=S)NNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c1C.
What is the InChIKey of 2,4-dichloro-N-[2-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is HZDGKUPWWCVOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O2S/c1-10-4-3-5-15(11(10)2)22-18(27)24-23-16(25)9-21-17(26)13-7-6-12(19)8-14(13)20/h3-8H,9H2,1-2H3,(H,21,26)(H,23,25)(H2,22,24,27).
What are the key properties of 2,4-dichloro-N-[2-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide?
2,4-dichloro-N-[2-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 425.34 g/mol, XLogP of 3.36, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 35780060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).