3,5-dichloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide

C19H19Cl2N3O3S — CID 17169591

IUPAC3,5-dichloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
SMILESCc1ccc(OC(C)C(=O)NNC(=S)NC(=O)c2cc(Cl)cc(Cl)c2)cc1C
InChIInChI=1S/C19H19Cl2N3O3S/c1-10-4-5-16(6-11(10)2)27-12(3)17(25)23-24-19(28)22-18(26)13-7-14(20)9-15(21)8-13/h4-9,12H,1-3H3,(H,23,25)(H2,22,24,26,28)
InChIKeyVUWLSKDVHNVDKW-UHFFFAOYSA-N
MW440.35 g/mol
LogP3.71
Rot. Bonds4

About 3,5-dichloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide

3,5-dichloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide (PubChem CID 17169591) has the molecular formula C19H19Cl2N3O3S and a molecular weight of 440.35 g/mol. Its IUPAC name is 3,5-dichloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
PubChem CID17169591
Molecular FormulaC19H19Cl2N3O3S
Molecular Weight440.35 g/mol
Exact Mass439.05
IUPAC Name3,5-dichloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
SMILESCc1ccc(OC(C)C(=O)NNC(=S)NC(=O)c2cc(Cl)cc(Cl)c2)cc1C
InChIInChI=1S/C19H19Cl2N3O3S/c1-10-4-5-16(6-11(10)2)27-12(3)17(25)23-24-19(28)22-18(26)13-7-14(20)9-15(21)8-13/h4-9,12H,1-3H3,(H,23,25)(H2,22,24,26,28)
InChIKeyVUWLSKDVHNVDKW-UHFFFAOYSA-N
XLogP3.71
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3,5-dichloro-N'-[2-(3,4-dimethylphenoxy)propanoyl]benzohydrazide
CID 17169474
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
CID 17169505
3-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-methylbenzamide
CID 17169512
methyl 3-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioylcarbamoyl]benzoate
CID 17175847
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17169595
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-hexoxybenzamide
CID 17169540
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-methylbutanamide
CID 17169525
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]cyclopropanecarboxamide
CID 17169509
3-chloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17169496
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide
CID 17169527
N-(3,5-dichlorophenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 53266186
N'-[2-(3,4-dimethylphenoxy)propanoyl]-2-(4-propan-2-ylphenoxy)propanehydrazide
CID 17169425

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide (CID 17169591) is 3,5-dichloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide is Cc1ccc(OC(C)C(=O)NNC(=S)NC(=O)c2cc(Cl)cc(Cl)c2)cc1C.
What is the InChIKey of 3,5-dichloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide?
The InChIKey is VUWLSKDVHNVDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3S/c1-10-4-5-16(6-11(10)2)27-12(3)17(25)23-24-19(28)22-18(26)13-7-14(20)9-15(21)8-13/h4-9,12H,1-3H3,(H,23,25)(H2,22,24,26,28).
What are the key properties of 3,5-dichloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide?
3,5-dichloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide has a molecular weight of 440.35 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide is sourced from PubChem (CID 17169591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).