1-[4-(difluoromethylsulfanyl)phenyl]-3-(1,2,4-triazol-4-yl)thiourea

C10H9F2N5S2 — CID 8619513

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-(1,2,4-triazol-4-yl)thiourea
SMILESFC(F)Sc1ccc(NC(=S)Nn2cnnc2)cc1
InChIInChI=1S/C10H9F2N5S2/c11-9(12)19-8-3-1-7(2-4-8)15-10(18)16-17-5-13-14-6-17/h1-6,9H,(H2,15,16,18)
InChIKeyNFUDJVLTGWNCMF-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.53
Rot. Bonds4

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-(1,2,4-triazol-4-yl)thiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-(1,2,4-triazol-4-yl)thiourea (PubChem CID 8619513) has the molecular formula C10H9F2N5S2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(1,2,4-triazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(1,2,4-triazol-4-yl)thiourea
PubChem CID8619513
Molecular FormulaC10H9F2N5S2
Molecular Weight301.35 g/mol
Exact Mass301.03
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(1,2,4-triazol-4-yl)thiourea
SMILESFC(F)Sc1ccc(NC(=S)Nn2cnnc2)cc1
InChIInChI=1S/C10H9F2N5S2/c11-9(12)19-8-3-1-7(2-4-8)15-10(18)16-17-5-13-14-6-17/h1-6,9H,(H2,15,16,18)
InChIKeyNFUDJVLTGWNCMF-UHFFFAOYSA-N
XLogP2.53
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(1,2,4-triazol-4-yl)thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(1,2,4-triazol-4-yl)thiourea (CID 8619513) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(1,2,4-triazol-4-yl)thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(1,2,4-triazol-4-yl)thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(1,2,4-triazol-4-yl)thiourea is FC(F)Sc1ccc(NC(=S)Nn2cnnc2)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(1,2,4-triazol-4-yl)thiourea?
The InChIKey is NFUDJVLTGWNCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N5S2/c11-9(12)19-8-3-1-7(2-4-8)15-10(18)16-17-5-13-14-6-17/h1-6,9H,(H2,15,16,18).
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(1,2,4-triazol-4-yl)thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-(1,2,4-triazol-4-yl)thiourea has a molecular weight of 301.35 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(1,2,4-triazol-4-yl)thiourea is sourced from PubChem (CID 8619513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).