1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,4-difluorophenyl)thiourea

C13H8ClF5N4S — CID 2426360

IUPAC1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,4-difluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)c(F)c1
InChIInChI=1S/C13H8ClF5N4S/c14-8-3-6(13(17,18)19)5-20-11(8)22-23-12(24)21-10-2-1-7(15)4-9(10)16/h1-5H,(H,20,22)(H2,21,23,24)
InChIKeyVENVMYXONUZHIS-UHFFFAOYSA-N
MW382.75 g/mol
LogP4.35
Rot. Bonds3

About 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,4-difluorophenyl)thiourea

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,4-difluorophenyl)thiourea (PubChem CID 2426360) has the molecular formula C13H8ClF5N4S and a molecular weight of 382.75 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,4-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,4-difluorophenyl)thiourea
PubChem CID2426360
Molecular FormulaC13H8ClF5N4S
Molecular Weight382.75 g/mol
Exact Mass382.01
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,4-difluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)c(F)c1
InChIInChI=1S/C13H8ClF5N4S/c14-8-3-6(13(17,18)19)5-20-11(8)22-23-12(24)21-10-2-1-7(15)4-9(10)16/h1-5H,(H,20,22)(H2,21,23,24)
InChIKeyVENVMYXONUZHIS-UHFFFAOYSA-N
XLogP4.35
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.75
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

Thiourea, N-(5-chloro-2-pyridinyl)-N'-(2-(4-(dimethylamino)-2,6-difluorophenyl)ethyl)-
CID 3001133
1-(5-Chloropyridin-2-yl)-3-[2-(2,4,6-trifluorophenyl)ethyl]thiourea
CID 5327628
Thiourea, N-(5-chloro-2-pyridinyl)-N'-(2-(3-(dimethylamino)-2,6-difluorophenyl)ethyl)-
CID 3001080
1-(2-Chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]thiourea
CID 2370102
1-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-3-(3-methylphenyl)thiourea
CID 2420694
1-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,4-dimethylphenyl)thiourea
CID 2420696
1-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-3-phenylthiourea
CID 2426236
1-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-3-(4-methylphenyl)thiourea
CID 2426240
1-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-3-(2-methylphenyl)thiourea
CID 2426323
1-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenyl)thiourea
CID 2426343
1-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-3-pyridin-3-ylthiourea
CID 2476054
4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-[4-(dimethylamino)phenyl]tetrahydropyrazine-1(2H)-carbothioamide
CID 2741662

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,4-difluorophenyl)thiourea?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,4-difluorophenyl)thiourea (CID 2426360) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,4-difluorophenyl)thiourea.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,4-difluorophenyl)thiourea?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,4-difluorophenyl)thiourea is Fc1ccc(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)c(F)c1.
What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,4-difluorophenyl)thiourea?
The InChIKey is VENVMYXONUZHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF5N4S/c14-8-3-6(13(17,18)19)5-20-11(8)22-23-12(24)21-10-2-1-7(15)4-9(10)16/h1-5H,(H,20,22)(H2,21,23,24).
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,4-difluorophenyl)thiourea?
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,4-difluorophenyl)thiourea has a molecular weight of 382.75 g/mol, XLogP of 4.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,4-difluorophenyl)thiourea is sourced from PubChem (CID 2426360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).