1-[3,5-bis(trifluoromethyl)phenyl]-1-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea

C14H6Cl4F6N4S — CID 22308104

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-1-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea
SMILESNC(=S)N(Nc1c(Cl)c(Cl)nc(Cl)c1Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H6Cl4F6N4S/c15-7-9(8(16)11(18)26-10(7)17)27-28(12(25)29)6-2-4(13(19,20)21)1-5(3-6)14(22,23)24/h1-3H,(H2,25,29)(H,26,27)
InChIKeyDLYCVHOERMMZEW-UHFFFAOYSA-N
MW518.10 g/mol
LogP6.81
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-1-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-1-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea (PubChem CID 22308104) has the molecular formula C14H6Cl4F6N4S and a molecular weight of 518.10 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-1-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-1-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea
PubChem CID22308104
Molecular FormulaC14H6Cl4F6N4S
Molecular Weight518.10 g/mol
Exact Mass515.90
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-1-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea
SMILESNC(=S)N(Nc1c(Cl)c(Cl)nc(Cl)c1Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H6Cl4F6N4S/c15-7-9(8(16)11(18)26-10(7)17)27-28(12(25)29)6-2-4(13(19,20)21)1-5(3-6)14(22,23)24/h1-3H,(H2,25,29)(H,26,27)
InChIKeyDLYCVHOERMMZEW-UHFFFAOYSA-N
XLogP6.81
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.10
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Thiosemicarbazide, 1-(2,3,5,6-tetrafluoropyridin-4-yl)-4-(3-trifluoromethylphenyl)-
CID 1825999
N-[3,5-bis(trifluoromethyl)phenyl]-2-(2,3,5,6-tetrachloropyridin-4-yl)hydrazinecarbothioamide
CID 4178417
1-[(2,3,5,6-Tetrafluoro-4-pyridinyl)amino]-1-[3-(trifluoromethyl)phenyl]thiourea
CID 22303590

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-1-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-1-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea (CID 22308104) is 1-[3,5-bis(trifluoromethyl)phenyl]-1-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-1-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-1-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea is NC(=S)N(Nc1c(Cl)c(Cl)nc(Cl)c1Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-1-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea?
The InChIKey is DLYCVHOERMMZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl4F6N4S/c15-7-9(8(16)11(18)26-10(7)17)27-28(12(25)29)6-2-4(13(19,20)21)1-5(3-6)14(22,23)24/h1-3H,(H2,25,29)(H,26,27).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-1-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-1-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea has a molecular weight of 518.10 g/mol, XLogP of 6.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-1-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea is sourced from PubChem (CID 22308104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).