1,1,1-trifluoropropan-2-ylthiourea

C4H7F3N2S — CID 76803841

IUPAC1,1,1-trifluoropropan-2-ylthiourea
SMILESCC(NC(N)=S)C(F)(F)F
InChIInChI=1S/C4H7F3N2S/c1-2(4(5,6)7)9-3(8)10/h2H,1H3,(H3,8,9,10)
InChIKeyGPBHTWMEMJZOSM-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.77
Rot. Bonds1

About 1,1,1-trifluoropropan-2-ylthiourea

1,1,1-trifluoropropan-2-ylthiourea (PubChem CID 76803841) has the molecular formula C4H7F3N2S and a molecular weight of 172.18 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-ylthiourea.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-ylthiourea
PubChem CID76803841
Molecular FormulaC4H7F3N2S
Molecular Weight172.18 g/mol
Exact Mass172.03
IUPAC Name1,1,1-trifluoropropan-2-ylthiourea
SMILESCC(NC(N)=S)C(F)(F)F
InChIInChI=1S/C4H7F3N2S/c1-2(4(5,6)7)9-3(8)10/h2H,1H3,(H3,8,9,10)
InChIKeyGPBHTWMEMJZOSM-UHFFFAOYSA-N
XLogP0.77
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 1,1,1-trifluoropropan-2-ylthiourea?
The IUPAC name of 1,1,1-trifluoropropan-2-ylthiourea (CID 76803841) is 1,1,1-trifluoropropan-2-ylthiourea.
What is the SMILES notation for 1,1,1-trifluoropropan-2-ylthiourea?
The canonical SMILES for 1,1,1-trifluoropropan-2-ylthiourea is CC(NC(N)=S)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-ylthiourea?
The InChIKey is GPBHTWMEMJZOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3N2S/c1-2(4(5,6)7)9-3(8)10/h2H,1H3,(H3,8,9,10).
What are the key properties of 1,1,1-trifluoropropan-2-ylthiourea?
1,1,1-trifluoropropan-2-ylthiourea has a molecular weight of 172.18 g/mol, XLogP of 0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-ylthiourea is sourced from PubChem (CID 76803841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).