1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea

C14H16F2N4S2 — CID 3912567

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea
SMILESFC(F)Sc1ccc(NC(=S)NCCCn2ccnc2)cc1
InChIInChI=1S/C14H16F2N4S2/c15-13(16)22-12-4-2-11(3-5-12)19-14(21)18-6-1-8-20-9-7-17-10-20/h2-5,7,9-10,13H,1,6,8H2,(H2,18,19,21)
InChIKeyVGHPQRKZRXOSKU-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.57
Rot. Bonds7

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 3912567) has the molecular formula C14H16F2N4S2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea
PubChem CID3912567
Molecular FormulaC14H16F2N4S2
Molecular Weight342.44 g/mol
Exact Mass342.08
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea
SMILESFC(F)Sc1ccc(NC(=S)NCCCn2ccnc2)cc1
InChIInChI=1S/C14H16F2N4S2/c15-13(16)22-12-4-2-11(3-5-12)19-14(21)18-6-1-8-20-9-7-17-10-20/h2-5,7,9-10,13H,1,6,8H2,(H2,18,19,21)
InChIKeyVGHPQRKZRXOSKU-UHFFFAOYSA-N
XLogP3.57
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-imidazol-1-ylpropyl)thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea (CID 3912567) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea is FC(F)Sc1ccc(NC(=S)NCCCn2ccnc2)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea?
The InChIKey is VGHPQRKZRXOSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4S2/c15-13(16)22-12-4-2-11(3-5-12)19-14(21)18-6-1-8-20-9-7-17-10-20/h2-5,7,9-10,13H,1,6,8H2,(H2,18,19,21).
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea has a molecular weight of 342.44 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 3912567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).