1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiourea

C7H6F9N3OS — CID 146466214

IUPAC1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiourea
SMILESCNC(=S)NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F9N3OS/c1-17-3(21)19-18-2(20)4(8,9)5(10,11)6(12,13)7(14,15)16/h1H3,(H,18,20)(H2,17,19,21)
InChIKeyZFVXUIITGVXEGS-UHFFFAOYSA-N
MW351.19 g/mol
LogP1.58
Rot. Bonds3

About 1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiourea

1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiourea (PubChem CID 146466214) has the molecular formula C7H6F9N3OS and a molecular weight of 351.19 g/mol. Its IUPAC name is 1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiourea.

Molecular Properties

Compound Name1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiourea
PubChem CID146466214
Molecular FormulaC7H6F9N3OS
Molecular Weight351.19 g/mol
Exact Mass351.01
IUPAC Name1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiourea
SMILESCNC(=S)NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F9N3OS/c1-17-3(21)19-18-2(20)4(8,9)5(10,11)6(12,13)7(14,15)16/h1H3,(H,18,20)(H2,17,19,21)
InChIKeyZFVXUIITGVXEGS-UHFFFAOYSA-N
XLogP1.58
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_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-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiourea?
The IUPAC name of 1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiourea (CID 146466214) is 1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiourea.
What is the SMILES notation for 1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiourea?
The canonical SMILES for 1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiourea is CNC(=S)NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiourea?
The InChIKey is ZFVXUIITGVXEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F9N3OS/c1-17-3(21)19-18-2(20)4(8,9)5(10,11)6(12,13)7(14,15)16/h1H3,(H,18,20)(H2,17,19,21).
What are the key properties of 1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiourea?
1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiourea has a molecular weight of 351.19 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiourea is sourced from PubChem (CID 146466214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).