1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methyl-2-pyridinyl)thiourea

C15H11F6N3S — CID 127097884

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methyl-2-pyridinyl)thiourea
SMILESCc1cccnc1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H11F6N3S/c1-8-3-2-4-22-12(8)24-13(25)23-11-6-9(14(16,17)18)5-10(7-11)15(19,20)21/h2-7H,1H3,(H2,22,23,24,25)
InChIKeyQCHLMHNBRSKYPH-UHFFFAOYSA-N
MW379.33 g/mol
LogP5.24
Rot. Bonds2

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methyl-2-pyridinyl)thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methyl-2-pyridinyl)thiourea (PubChem CID 127097884) has the molecular formula C15H11F6N3S and a molecular weight of 379.33 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methyl-2-pyridinyl)thiourea
PubChem CID127097884
Molecular FormulaC15H11F6N3S
Molecular Weight379.33 g/mol
Exact Mass379.06
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methyl-2-pyridinyl)thiourea
SMILESCc1cccnc1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H11F6N3S/c1-8-3-2-4-22-12(8)24-13(25)23-11-6-9(14(16,17)18)5-10(7-11)15(19,20)21/h2-7H,1H3,(H2,22,23,24,25)
InChIKeyQCHLMHNBRSKYPH-UHFFFAOYSA-N
XLogP5.24
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.33
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methyl-2-pyridinyl)-3-phenylthiourea
CID 782010
1-(3,5-dimethoxyphenyl)-3-(3-methyl-2-pyridinyl)thiourea
CID 19685989
1-(3,4-dichlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea
CID 970215
1-(3-bromophenyl)-3-(3-methyl-2-pyridinyl)thiourea
CID 9234178
1-(3-methyl-2-pyridinyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea
CID 100771973
1-(3-methyl-2-pyridinyl)-3-(trifluoromethyl)urea
CID 108866068
2,2-dimethyl-N-[(3-methyl-2-pyridinyl)carbamothioyl]propanamide
CID 17099829
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 18543145
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 19649224
1-(3-acetylphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 19649247
1-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylthiourea
CID 2797638
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methyl-2-pyridinyl)thiourea (CID 127097884) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methyl-2-pyridinyl)thiourea is Cc1cccnc1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methyl-2-pyridinyl)thiourea?
The InChIKey is QCHLMHNBRSKYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F6N3S/c1-8-3-2-4-22-12(8)24-13(25)23-11-6-9(14(16,17)18)5-10(7-11)15(19,20)21/h2-7H,1H3,(H2,22,23,24,25).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methyl-2-pyridinyl)thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methyl-2-pyridinyl)thiourea has a molecular weight of 379.33 g/mol, XLogP of 5.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 127097884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).