2-(methylaminosulfanyl)-4-[2-[4-(trifluoromethyl)anilino]-3-pyridinyl]phenol

C19H16F3N3OS — CID 169108823

IUPAC2-(methylaminosulfanyl)-4-[2-[4-(trifluoromethyl)anilino]-3-pyridinyl]phenol
SMILESCNSc1cc(-c2cccnc2Nc2ccc(C(F)(F)F)cc2)ccc1O
InChIInChI=1S/C19H16F3N3OS/c1-23-27-17-11-12(4-9-16(17)26)15-3-2-10-24-18(15)25-14-7-5-13(6-8-14)19(20,21)22/h2-11,23,26H,1H3,(H,24,25)
InChIKeyALOLBGVXICOUOS-UHFFFAOYSA-N
MW391.42 g/mol
LogP5.44
Rot. Bonds5

About 2-(methylaminosulfanyl)-4-[2-[4-(trifluoromethyl)anilino]-3-pyridinyl]phenol

2-(methylaminosulfanyl)-4-[2-[4-(trifluoromethyl)anilino]-3-pyridinyl]phenol (PubChem CID 169108823) has the molecular formula C19H16F3N3OS and a molecular weight of 391.42 g/mol. Its IUPAC name is 2-(methylaminosulfanyl)-4-[2-[4-(trifluoromethyl)anilino]-3-pyridinyl]phenol.

Molecular Properties

Compound Name2-(methylaminosulfanyl)-4-[2-[4-(trifluoromethyl)anilino]-3-pyridinyl]phenol
PubChem CID169108823
Molecular FormulaC19H16F3N3OS
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC Name2-(methylaminosulfanyl)-4-[2-[4-(trifluoromethyl)anilino]-3-pyridinyl]phenol
SMILESCNSc1cc(-c2cccnc2Nc2ccc(C(F)(F)F)cc2)ccc1O
InChIInChI=1S/C19H16F3N3OS/c1-23-27-17-11-12(4-9-16(17)26)15-3-2-10-24-18(15)25-14-7-5-13(6-8-14)19(20,21)22/h2-11,23,26H,1H3,(H,24,25)
InChIKeyALOLBGVXICOUOS-UHFFFAOYSA-N
XLogP5.44
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.42
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methylaminosulfanyl)-4-[2-[4-(trifluoromethyl)anilino]-3-pyridinyl]phenol?
The IUPAC name of 2-(methylaminosulfanyl)-4-[2-[4-(trifluoromethyl)anilino]-3-pyridinyl]phenol (CID 169108823) is 2-(methylaminosulfanyl)-4-[2-[4-(trifluoromethyl)anilino]-3-pyridinyl]phenol.
What is the SMILES notation for 2-(methylaminosulfanyl)-4-[2-[4-(trifluoromethyl)anilino]-3-pyridinyl]phenol?
The canonical SMILES for 2-(methylaminosulfanyl)-4-[2-[4-(trifluoromethyl)anilino]-3-pyridinyl]phenol is CNSc1cc(-c2cccnc2Nc2ccc(C(F)(F)F)cc2)ccc1O.
What is the InChIKey of 2-(methylaminosulfanyl)-4-[2-[4-(trifluoromethyl)anilino]-3-pyridinyl]phenol?
The InChIKey is ALOLBGVXICOUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3OS/c1-23-27-17-11-12(4-9-16(17)26)15-3-2-10-24-18(15)25-14-7-5-13(6-8-14)19(20,21)22/h2-11,23,26H,1H3,(H,24,25).
What are the key properties of 2-(methylaminosulfanyl)-4-[2-[4-(trifluoromethyl)anilino]-3-pyridinyl]phenol?
2-(methylaminosulfanyl)-4-[2-[4-(trifluoromethyl)anilino]-3-pyridinyl]phenol has a molecular weight of 391.42 g/mol, XLogP of 5.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylaminosulfanyl)-4-[2-[4-(trifluoromethyl)anilino]-3-pyridinyl]phenol is sourced from PubChem (CID 169108823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).