1-[4-(difluoromethylsulfanyl)phenyl]-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea

C16H15F2N3OS2 — CID 135763578

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)Nc1ccc(SC(F)F)cc1)c1ccc(O)cc1
InChIInChI=1S/C16H15F2N3OS2/c1-10(11-2-6-13(22)7-3-11)20-21-16(23)19-12-4-8-14(9-5-12)24-15(17)18/h2-9,15,22H,1H3,(H2,19,21,23)/b20-10+
InChIKeyGKCVZXMQYATPMW-KEBDBYFISA-N
MW367.45 g/mol
LogP4.42
Rot. Bonds5

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea (PubChem CID 135763578) has the molecular formula C16H15F2N3OS2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea
PubChem CID135763578
Molecular FormulaC16H15F2N3OS2
Molecular Weight367.45 g/mol
Exact Mass367.06
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)Nc1ccc(SC(F)F)cc1)c1ccc(O)cc1
InChIInChI=1S/C16H15F2N3OS2/c1-10(11-2-6-13(22)7-3-11)20-21-16(23)19-12-4-8-14(9-5-12)24-15(17)18/h2-9,15,22H,1H3,(H2,19,21,23)/b20-10+
InChIKeyGKCVZXMQYATPMW-KEBDBYFISA-N
XLogP4.42
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[4-(difluoromethylsulfanyl)phenyl]-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea (CID 135763578) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea is C/C(=N\NC(=S)Nc1ccc(SC(F)F)cc1)c1ccc(O)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea?
The InChIKey is GKCVZXMQYATPMW-KEBDBYFISA-N. The full InChI is InChI=1S/C16H15F2N3OS2/c1-10(11-2-6-13(22)7-3-11)20-21-16(23)19-12-4-8-14(9-5-12)24-15(17)18/h2-9,15,22H,1H3,(H2,19,21,23)/b20-10+.
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea has a molecular weight of 367.45 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 135763578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).