2,4-dichloro-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide

C17H15Cl2N3O3S — CID 3509342

IUPAC2,4-dichloro-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H15Cl2N3O3S/c1-10-2-5-12(6-3-10)25-9-15(23)21-22-17(26)20-16(24)13-7-4-11(18)8-14(13)19/h2-8H,9H2,1H3,(H,21,23)(H2,20,22,24,26)
InChIKeyXAPDCYAIIOHYIS-UHFFFAOYSA-N
MW412.30 g/mol
LogP3.02
Rot. Bonds4

About 2,4-dichloro-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide

2,4-dichloro-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 3509342) has the molecular formula C17H15Cl2N3O3S and a molecular weight of 412.30 g/mol. Its IUPAC name is 2,4-dichloro-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID3509342
Molecular FormulaC17H15Cl2N3O3S
Molecular Weight412.30 g/mol
Exact Mass411.02
IUPAC Name2,4-dichloro-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H15Cl2N3O3S/c1-10-2-5-12(6-3-10)25-9-15(23)21-22-17(26)20-16(24)13-7-4-11(18)8-14(13)19/h2-8H,9H2,1H3,(H,21,23)(H2,20,22,24,26)
InChIKeyXAPDCYAIIOHYIS-UHFFFAOYSA-N
XLogP3.02
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 53.02
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

ethyl 4-[2-[2-[(2,4-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932741
2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3508978
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide
CID 4926378
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950488
5-chloro-2-iodo-N'-[2-(4-methylphenoxy)acetyl]benzohydrazide
CID 78873426
2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17356180
2,4-dichloro-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 1340247
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4980742
(2R)-2-(2,4-dichlorophenoxy)-N'-[2-(4-methylphenoxy)acetyl]propanehydrazide
CID 7728372
5-bromo-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide
CID 4503360
3,5-dichloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17133916
3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4501966

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide (CID 3509342) is 2,4-dichloro-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide is Cc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2,4-dichloro-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is XAPDCYAIIOHYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O3S/c1-10-2-5-12(6-3-10)25-9-15(23)21-22-17(26)20-16(24)13-7-4-11(18)8-14(13)19/h2-8H,9H2,1H3,(H,21,23)(H2,20,22,24,26).
What are the key properties of 2,4-dichloro-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide?
2,4-dichloro-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 412.30 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 3509342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).