[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]urea

C9H10F2N4OS2 — CID 2422715

IUPAC[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]urea
SMILESNC(=O)NNC(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C9H10F2N4OS2/c10-7(11)18-6-3-1-5(2-4-6)13-9(17)15-14-8(12)16/h1-4,7H,(H3,12,14,16)(H2,13,15,17)
InChIKeyHDTJDZXFMIZRMR-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.87
Rot. Bonds3

About [[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]urea

[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]urea (PubChem CID 2422715) has the molecular formula C9H10F2N4OS2 and a molecular weight of 292.34 g/mol. Its IUPAC name is [[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]urea.

Molecular Properties

Compound Name[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]urea
PubChem CID2422715
Molecular FormulaC9H10F2N4OS2
Molecular Weight292.34 g/mol
Exact Mass292.03
IUPAC Name[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]urea
SMILESNC(=O)NNC(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C9H10F2N4OS2/c10-7(11)18-6-3-1-5(2-4-6)13-9(17)15-14-8(12)16/h1-4,7H,(H3,12,14,16)(H2,13,15,17)
InChIKeyHDTJDZXFMIZRMR-UHFFFAOYSA-N
XLogP1.87
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]urea?
The IUPAC name of [[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]urea (CID 2422715) is [[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]urea.
What is the SMILES notation for [[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]urea?
The canonical SMILES for [[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]urea is NC(=O)NNC(=S)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]urea?
The InChIKey is HDTJDZXFMIZRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N4OS2/c10-7(11)18-6-3-1-5(2-4-6)13-9(17)15-14-8(12)16/h1-4,7H,(H3,12,14,16)(H2,13,15,17).
What are the key properties of [[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]urea?
[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]urea has a molecular weight of 292.34 g/mol, XLogP of 1.87, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]urea is sourced from PubChem (CID 2422715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).