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

C14H6Cl4F6N4S — CID 4178417

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea
SMILESFC(F)(F)c1cc(NC(=S)NNc2c(Cl)c(Cl)nc(Cl)c2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C14H6Cl4F6N4S/c15-7-9(8(16)11(18)26-10(7)17)27-28-12(29)25-6-2-4(13(19,20)21)1-5(3-6)14(22,23)24/h1-3H,(H,26,27)(H2,25,28,29)
InChIKeyQCUIPEHSAPLYBI-UHFFFAOYSA-N
MW518.10 g/mol
LogP7.05
Rot. Bonds3

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea (PubChem CID 4178417) has the molecular formula C14H6Cl4F6N4S and a molecular weight of 518.10 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea
PubChem CID4178417
Molecular FormulaC14H6Cl4F6N4S
Molecular Weight518.10 g/mol
Exact Mass515.90
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea
SMILESFC(F)(F)c1cc(NC(=S)NNc2c(Cl)c(Cl)nc(Cl)c2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C14H6Cl4F6N4S/c15-7-9(8(16)11(18)26-10(7)17)27-28-12(29)25-6-2-4(13(19,20)21)1-5(3-6)14(22,23)24/h1-3H,(H,26,27)(H2,25,28,29)
InChIKeyQCUIPEHSAPLYBI-UHFFFAOYSA-N
XLogP7.05
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.10
LogP ≤ 57.05
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea (CID 4178417) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea is FC(F)(F)c1cc(NC(=S)NNc2c(Cl)c(Cl)nc(Cl)c2Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea?
The InChIKey is QCUIPEHSAPLYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl4F6N4S/c15-7-9(8(16)11(18)26-10(7)17)27-28-12(29)25-6-2-4(13(19,20)21)1-5(3-6)14(22,23)24/h1-3H,(H,26,27)(H2,25,28,29).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea has a molecular weight of 518.10 g/mol, XLogP of 7.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea is sourced from PubChem (CID 4178417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).