S-[4-[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

C16H14F3N3O2S2 — CID 56576723

IUPACS-[4-[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)c2cccnc2SC(F)(F)F)cc1
InChIInChI=1S/C16H14F3N3O2S2/c1-22(2)15(24)25-11-7-5-10(6-8-11)21-13(23)12-4-3-9-20-14(12)26-16(17,18)19/h3-9H,1-2H3,(H,21,23)
InChIKeyILSIEHIBDJIAIQ-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.72
Rot. Bonds4

About S-[4-[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56576723) has the molecular formula C16H14F3N3O2S2 and a molecular weight of 401.44 g/mol. Its IUPAC name is S-[4-[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56576723
Molecular FormulaC16H14F3N3O2S2
Molecular Weight401.44 g/mol
Exact Mass401.05
IUPAC NameS-[4-[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)c2cccnc2SC(F)(F)F)cc1
InChIInChI=1S/C16H14F3N3O2S2/c1-22(2)15(24)25-11-7-5-10(6-8-11)21-13(23)12-4-3-9-20-14(12)26-16(17,18)19/h3-9H,1-2H3,(H,21,23)
InChIKeyILSIEHIBDJIAIQ-UHFFFAOYSA-N
XLogP4.72
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(cyanomethoxy)phenyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide
CID 47847759
N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide
CID 47856894
N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide
CID 47857402
S-[4-[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56579701
N-(4-acetamidophenyl)-2-(trifluoromethylsulfanyl)benzamide
CID 55604501
S-[4-[[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56533280
N-[4-(diethylamino)phenyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 2558813
2-fluoro-N-[2-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide
CID 107363029
2-[[3-(dimethylamino)-2-pyridinyl]methylsulfanyl]-N-pyridin-4-ylpyridine-3-carboxamide
CID 139694481
2-methylsulfanyl-N-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 2111300
S-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56532884
2-[[[2-(dimethylamino)acetyl]amino]-pyridin-4-ylmethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 67219820

Frequently Asked Questions

What is the IUPAC name of S-[4-[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56576723) is S-[4-[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(NC(=O)c2cccnc2SC(F)(F)F)cc1.
What is the InChIKey of S-[4-[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is ILSIEHIBDJIAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2S2/c1-22(2)15(24)25-11-7-5-10(6-8-11)21-13(23)12-4-3-9-20-14(12)26-16(17,18)19/h3-9H,1-2H3,(H,21,23).
What are the key properties of S-[4-[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 401.44 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56576723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).