2,6-dimethoxy-N-[[[3-(trifluoromethyl)benzoyl]amino]carbamothioyl]benzamide

C18H16F3N3O4S — CID 154169462

IUPAC2,6-dimethoxy-N-[[[3-(trifluoromethyl)benzoyl]amino]carbamothioyl]benzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)NNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N3O4S/c1-27-12-7-4-8-13(28-2)14(12)16(26)22-17(29)24-23-15(25)10-5-3-6-11(9-10)18(19,20)21/h3-9H,1-2H3,(H,23,25)(H2,22,24,26,29)
InChIKeyRZFOIFSHOGDXFZ-UHFFFAOYSA-N
MW427.40 g/mol
LogP2.67
Rot. Bonds4

About 2,6-dimethoxy-N-[[[3-(trifluoromethyl)benzoyl]amino]carbamothioyl]benzamide

2,6-dimethoxy-N-[[[3-(trifluoromethyl)benzoyl]amino]carbamothioyl]benzamide (PubChem CID 154169462) has the molecular formula C18H16F3N3O4S and a molecular weight of 427.40 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[[[3-(trifluoromethyl)benzoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-[[[3-(trifluoromethyl)benzoyl]amino]carbamothioyl]benzamide
PubChem CID154169462
Molecular FormulaC18H16F3N3O4S
Molecular Weight427.40 g/mol
Exact Mass427.08
IUPAC Name2,6-dimethoxy-N-[[[3-(trifluoromethyl)benzoyl]amino]carbamothioyl]benzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)NNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N3O4S/c1-27-12-7-4-8-13(28-2)14(12)16(26)22-17(29)24-23-15(25)10-5-3-6-11(9-10)18(19,20)21/h3-9H,1-2H3,(H,23,25)(H2,22,24,26,29)
InChIKeyRZFOIFSHOGDXFZ-UHFFFAOYSA-N
XLogP2.67
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethoxybenzamide
CID 154155168
N'-(3-hydroxybenzoyl)-3-(trifluoromethyl)benzohydrazide
CID 17393057
N-(2-methoxyphenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 8873512
N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 2713294
3-methoxy-N-[3-[[[3-(trifluoromethyl)benzoyl]amino]carbamoyl]phenyl]benzamide
CID 126228131
N-(2,5-dimethoxyphenyl)-3-(trifluoromethyl)benzamide
CID 531811
N-[(4-phenoxyphenyl)carbamothioyl]-3-(trifluoromethyl)benzamide
CID 141092789
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 137031731
N'-(4-ethylbenzoyl)-3-(trifluoromethyl)benzohydrazide
CID 7925712
N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethylbenzamide
CID 154190201
N'-(3,4-dimethoxybenzoyl)-2,6-dimethoxybenzohydrazide
CID 1210380
N-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 22780287

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[[[3-(trifluoromethyl)benzoyl]amino]carbamothioyl]benzamide?
The IUPAC name of 2,6-dimethoxy-N-[[[3-(trifluoromethyl)benzoyl]amino]carbamothioyl]benzamide (CID 154169462) is 2,6-dimethoxy-N-[[[3-(trifluoromethyl)benzoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 2,6-dimethoxy-N-[[[3-(trifluoromethyl)benzoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 2,6-dimethoxy-N-[[[3-(trifluoromethyl)benzoyl]amino]carbamothioyl]benzamide is COc1cccc(OC)c1C(=O)NC(=S)NNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2,6-dimethoxy-N-[[[3-(trifluoromethyl)benzoyl]amino]carbamothioyl]benzamide?
The InChIKey is RZFOIFSHOGDXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O4S/c1-27-12-7-4-8-13(28-2)14(12)16(26)22-17(29)24-23-15(25)10-5-3-6-11(9-10)18(19,20)21/h3-9H,1-2H3,(H,23,25)(H2,22,24,26,29).
What are the key properties of 2,6-dimethoxy-N-[[[3-(trifluoromethyl)benzoyl]amino]carbamothioyl]benzamide?
2,6-dimethoxy-N-[[[3-(trifluoromethyl)benzoyl]amino]carbamothioyl]benzamide has a molecular weight of 427.40 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-[[[3-(trifluoromethyl)benzoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 154169462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).