4-propan-2-yloxy-N-[(2,4,6-trichloroanilino)carbamothioyl]benzamide

C17H16Cl3N3O2S — CID 21231494

IUPAC4-propan-2-yloxy-N-[(2,4,6-trichloroanilino)carbamothioyl]benzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)NNc2c(Cl)cc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H16Cl3N3O2S/c1-9(2)25-12-5-3-10(4-6-12)16(24)21-17(26)23-22-15-13(19)7-11(18)8-14(15)20/h3-9,22H,1-2H3,(H2,21,23,24,26)
InChIKeyFLAWKCYLGYTLMC-UHFFFAOYSA-N
MW432.76 g/mol
LogP5.07
Rot. Bonds5

About 4-propan-2-yloxy-N-[(2,4,6-trichloroanilino)carbamothioyl]benzamide

4-propan-2-yloxy-N-[(2,4,6-trichloroanilino)carbamothioyl]benzamide (PubChem CID 21231494) has the molecular formula C17H16Cl3N3O2S and a molecular weight of 432.76 g/mol. Its IUPAC name is 4-propan-2-yloxy-N-[(2,4,6-trichloroanilino)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-propan-2-yloxy-N-[(2,4,6-trichloroanilino)carbamothioyl]benzamide
PubChem CID21231494
Molecular FormulaC17H16Cl3N3O2S
Molecular Weight432.76 g/mol
Exact Mass431.00
IUPAC Name4-propan-2-yloxy-N-[(2,4,6-trichloroanilino)carbamothioyl]benzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)NNc2c(Cl)cc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H16Cl3N3O2S/c1-9(2)25-12-5-3-10(4-6-12)16(24)21-17(26)23-22-15-13(19)7-11(18)8-14(15)20/h3-9,22H,1-2H3,(H2,21,23,24,26)
InChIKeyFLAWKCYLGYTLMC-UHFFFAOYSA-N
XLogP5.07
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.76
LogP ≤ 55.07
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-4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 50849870
N-[(2,4-dichlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 1339065
N-[(butanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17340176
2,4-dichloro-N'-(4-propan-2-yloxybenzoyl)benzohydrazide
CID 4952081
N-[(2,6-dimethylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823867
N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 23741480
N-[(4-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823882
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 3956837
4-propan-2-yloxy-N-(prop-2-enylcarbamothioyl)benzamide
CID 4952255
4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 4952176
2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 1327370
3-methyl-N-[4-[[(4-propan-2-yloxybenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide
CID 4952353

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxy-N-[(2,4,6-trichloroanilino)carbamothioyl]benzamide?
The IUPAC name of 4-propan-2-yloxy-N-[(2,4,6-trichloroanilino)carbamothioyl]benzamide (CID 21231494) is 4-propan-2-yloxy-N-[(2,4,6-trichloroanilino)carbamothioyl]benzamide.
What is the SMILES notation for 4-propan-2-yloxy-N-[(2,4,6-trichloroanilino)carbamothioyl]benzamide?
The canonical SMILES for 4-propan-2-yloxy-N-[(2,4,6-trichloroanilino)carbamothioyl]benzamide is CC(C)Oc1ccc(C(=O)NC(=S)NNc2c(Cl)cc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-propan-2-yloxy-N-[(2,4,6-trichloroanilino)carbamothioyl]benzamide?
The InChIKey is FLAWKCYLGYTLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3N3O2S/c1-9(2)25-12-5-3-10(4-6-12)16(24)21-17(26)23-22-15-13(19)7-11(18)8-14(15)20/h3-9,22H,1-2H3,(H2,21,23,24,26).
What are the key properties of 4-propan-2-yloxy-N-[(2,4,6-trichloroanilino)carbamothioyl]benzamide?
4-propan-2-yloxy-N-[(2,4,6-trichloroanilino)carbamothioyl]benzamide has a molecular weight of 432.76 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxy-N-[(2,4,6-trichloroanilino)carbamothioyl]benzamide is sourced from PubChem (CID 21231494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).