1-ethyl-3-[(2-fluoro-2-methylpropanoyl)amino]thiourea

C7H14FN3OS — CID 130660985

IUPAC1-ethyl-3-[(2-fluoro-2-methylpropanoyl)amino]thiourea
SMILESCCNC(=S)NNC(=O)C(C)(C)F
InChIInChI=1S/C7H14FN3OS/c1-4-9-6(13)11-10-5(12)7(2,3)8/h4H2,1-3H3,(H,10,12)(H2,9,11,13)
InChIKeyMPHXRFHGQLODCO-UHFFFAOYSA-N
MW207.27 g/mol
LogP0.25
Rot. Bonds2

About 1-ethyl-3-[(2-fluoro-2-methylpropanoyl)amino]thiourea

1-ethyl-3-[(2-fluoro-2-methylpropanoyl)amino]thiourea (PubChem CID 130660985) has the molecular formula C7H14FN3OS and a molecular weight of 207.27 g/mol. Its IUPAC name is 1-ethyl-3-[(2-fluoro-2-methylpropanoyl)amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(2-fluoro-2-methylpropanoyl)amino]thiourea
PubChem CID130660985
Molecular FormulaC7H14FN3OS
Molecular Weight207.27 g/mol
Exact Mass207.08
IUPAC Name1-ethyl-3-[(2-fluoro-2-methylpropanoyl)amino]thiourea
SMILESCCNC(=S)NNC(=O)C(C)(C)F
InChIInChI=1S/C7H14FN3OS/c1-4-9-6(13)11-10-5(12)7(2,3)8/h4H2,1-3H3,(H,10,12)(H2,9,11,13)
InChIKeyMPHXRFHGQLODCO-UHFFFAOYSA-N
XLogP0.25
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 1-ethyl-3-[(2-fluoro-2-methylpropanoyl)amino]thiourea?
The IUPAC name of 1-ethyl-3-[(2-fluoro-2-methylpropanoyl)amino]thiourea (CID 130660985) is 1-ethyl-3-[(2-fluoro-2-methylpropanoyl)amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(2-fluoro-2-methylpropanoyl)amino]thiourea?
The canonical SMILES for 1-ethyl-3-[(2-fluoro-2-methylpropanoyl)amino]thiourea is CCNC(=S)NNC(=O)C(C)(C)F.
What is the InChIKey of 1-ethyl-3-[(2-fluoro-2-methylpropanoyl)amino]thiourea?
The InChIKey is MPHXRFHGQLODCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14FN3OS/c1-4-9-6(13)11-10-5(12)7(2,3)8/h4H2,1-3H3,(H,10,12)(H2,9,11,13).
What are the key properties of 1-ethyl-3-[(2-fluoro-2-methylpropanoyl)amino]thiourea?
1-ethyl-3-[(2-fluoro-2-methylpropanoyl)amino]thiourea has a molecular weight of 207.27 g/mol, XLogP of 0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-fluoro-2-methylpropanoyl)amino]thiourea is sourced from PubChem (CID 130660985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).