N-[[2-(butylcarbamoyl)-4,6-dichlorophenyl]carbamothioyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide

C19H16Cl3F3N4O2S — CID 175235017

IUPACN-[[2-(butylcarbamoyl)-4,6-dichlorophenyl]carbamothioyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCCCNC(=O)c1cc(Cl)cc(Cl)c1NC(=S)NC(=O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H16Cl3F3N4O2S/c1-2-3-4-26-16(30)11-6-10(20)7-13(22)14(11)28-18(32)29-17(31)15-12(21)5-9(8-27-15)19(23,24)25/h5-8H,2-4H2,1H3,(H,26,30)(H2,28,29,31,32)
InChIKeyGNHRAWGNYZBUOQ-UHFFFAOYSA-N
MW527.78 g/mol
LogP5.72
Rot. Bonds6

About N-[[2-(butylcarbamoyl)-4,6-dichlorophenyl]carbamothioyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide

N-[[2-(butylcarbamoyl)-4,6-dichlorophenyl]carbamothioyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 175235017) has the molecular formula C19H16Cl3F3N4O2S and a molecular weight of 527.78 g/mol. Its IUPAC name is N-[[2-(butylcarbamoyl)-4,6-dichlorophenyl]carbamothioyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(butylcarbamoyl)-4,6-dichlorophenyl]carbamothioyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID175235017
Molecular FormulaC19H16Cl3F3N4O2S
Molecular Weight527.78 g/mol
Exact Mass526.00
IUPAC NameN-[[2-(butylcarbamoyl)-4,6-dichlorophenyl]carbamothioyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCCCNC(=O)c1cc(Cl)cc(Cl)c1NC(=S)NC(=O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H16Cl3F3N4O2S/c1-2-3-4-26-16(30)11-6-10(20)7-13(22)14(11)28-18(32)29-17(31)15-12(21)5-9(8-27-15)19(23,24)25/h5-8H,2-4H2,1H3,(H,26,30)(H2,28,29,31,32)
InChIKeyGNHRAWGNYZBUOQ-UHFFFAOYSA-N
XLogP5.72
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.78
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[[2-chloro-4-methyl-6-(propylamino)phenyl]carbamoyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 163304199
3-chloro-N-[3-chloro-2-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 2779745
2-chloro-N-[2-[2-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]ethylamino]ethyl]-6-methylpyridine-3-carboxamide
CID 10139692
2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
CID 3280424
3-chloro-N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 174991613
1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]thiourea
CID 2745993
3-chloro-N-[2-(1,2-oxazol-3-yl)ethyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 138026736
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-[[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetyl]amino]propyl]acetamide
CID 3759280
3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid
CID 960380
3-chloro-N-[(2-methyltriazol-4-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 138023481
2,5-dichloro-N-pentylpyridine-4-carboxamide
CID 114917111
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroethanone
CID 137346954

Frequently Asked Questions

What is the IUPAC name of N-[[2-(butylcarbamoyl)-4,6-dichlorophenyl]carbamothioyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[[2-(butylcarbamoyl)-4,6-dichlorophenyl]carbamothioyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide (CID 175235017) is N-[[2-(butylcarbamoyl)-4,6-dichlorophenyl]carbamothioyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[[2-(butylcarbamoyl)-4,6-dichlorophenyl]carbamothioyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[[2-(butylcarbamoyl)-4,6-dichlorophenyl]carbamothioyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide is CCCCNC(=O)c1cc(Cl)cc(Cl)c1NC(=S)NC(=O)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[[2-(butylcarbamoyl)-4,6-dichlorophenyl]carbamothioyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is GNHRAWGNYZBUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3F3N4O2S/c1-2-3-4-26-16(30)11-6-10(20)7-13(22)14(11)28-18(32)29-17(31)15-12(21)5-9(8-27-15)19(23,24)25/h5-8H,2-4H2,1H3,(H,26,30)(H2,28,29,31,32).
What are the key properties of N-[[2-(butylcarbamoyl)-4,6-dichlorophenyl]carbamothioyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[[2-(butylcarbamoyl)-4,6-dichlorophenyl]carbamothioyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 527.78 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(butylcarbamoyl)-4,6-dichlorophenyl]carbamothioyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 175235017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).