S-[3-(3,4-dichloroanilino)-2-methyl-3-oxopropyl] N-phenylcarbamothioate

C17H16Cl2N2O2S — CID 110189553

IUPACS-[3-(3,4-dichloroanilino)-2-methyl-3-oxopropyl] N-phenylcarbamothioate
SMILESCC(CSC(=O)Nc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N2O2S/c1-11(10-24-17(23)21-12-5-3-2-4-6-12)16(22)20-13-7-8-14(18)15(19)9-13/h2-9,11H,10H2,1H3,(H,20,22)(H,21,23)
InChIKeyYMIFJIRVVFWCDN-UHFFFAOYSA-N
MW383.30 g/mol
LogP5.53
Rot. Bonds5

About S-[3-(3,4-dichloroanilino)-2-methyl-3-oxopropyl] N-phenylcarbamothioate

S-[3-(3,4-dichloroanilino)-2-methyl-3-oxopropyl] N-phenylcarbamothioate (PubChem CID 110189553) has the molecular formula C17H16Cl2N2O2S and a molecular weight of 383.30 g/mol. Its IUPAC name is S-[3-(3,4-dichloroanilino)-2-methyl-3-oxopropyl] N-phenylcarbamothioate.

Molecular Properties

Compound NameS-[3-(3,4-dichloroanilino)-2-methyl-3-oxopropyl] N-phenylcarbamothioate
PubChem CID110189553
Molecular FormulaC17H16Cl2N2O2S
Molecular Weight383.30 g/mol
Exact Mass382.03
IUPAC NameS-[3-(3,4-dichloroanilino)-2-methyl-3-oxopropyl] N-phenylcarbamothioate
SMILESCC(CSC(=O)Nc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N2O2S/c1-11(10-24-17(23)21-12-5-3-2-4-6-12)16(22)20-13-7-8-14(18)15(19)9-13/h2-9,11H,10H2,1H3,(H,20,22)(H,21,23)
InChIKeyYMIFJIRVVFWCDN-UHFFFAOYSA-N
XLogP5.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.30
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(4-bromoanilino)-2-methyl-3-oxopropyl] N-(3-methylphenyl)carbamothioate
CID 110189519
N-(3,4-dichlorophenyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119670901
S-methyl N-(3,4-dichlorophenyl)carbamothioate
CID 23273770
(2S)-2-amino-N-(3,4-dichlorophenyl)propanamide
CID 22690595
3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid
CID 119219573
(2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]phenyl]carbamoylsulfanyl]propanoic acid
CID 11386202
(2R)-N-(4-chloro-3-methylphenyl)-2-methyl-4-phenylbutanamide
CID 59895134
2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 18900946
N-(3,4-dichlorophenyl)-3,3-diphenylpropanamide
CID 1019297
N'-(3,4-dichlorophenyl)-N-(4-propan-2-ylphenyl)propanediamide
CID 108954400
2-chloro-5-[[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79195612
N-(3,4-dichlorophenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 23096785

Frequently Asked Questions

What is the IUPAC name of S-[3-(3,4-dichloroanilino)-2-methyl-3-oxopropyl] N-phenylcarbamothioate?
The IUPAC name of S-[3-(3,4-dichloroanilino)-2-methyl-3-oxopropyl] N-phenylcarbamothioate (CID 110189553) is S-[3-(3,4-dichloroanilino)-2-methyl-3-oxopropyl] N-phenylcarbamothioate.
What is the SMILES notation for S-[3-(3,4-dichloroanilino)-2-methyl-3-oxopropyl] N-phenylcarbamothioate?
The canonical SMILES for S-[3-(3,4-dichloroanilino)-2-methyl-3-oxopropyl] N-phenylcarbamothioate is CC(CSC(=O)Nc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of S-[3-(3,4-dichloroanilino)-2-methyl-3-oxopropyl] N-phenylcarbamothioate?
The InChIKey is YMIFJIRVVFWCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O2S/c1-11(10-24-17(23)21-12-5-3-2-4-6-12)16(22)20-13-7-8-14(18)15(19)9-13/h2-9,11H,10H2,1H3,(H,20,22)(H,21,23).
What are the key properties of S-[3-(3,4-dichloroanilino)-2-methyl-3-oxopropyl] N-phenylcarbamothioate?
S-[3-(3,4-dichloroanilino)-2-methyl-3-oxopropyl] N-phenylcarbamothioate has a molecular weight of 383.30 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3,4-dichloroanilino)-2-methyl-3-oxopropyl] N-phenylcarbamothioate is sourced from PubChem (CID 110189553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).