1-(1,1-difluoropropan-2-yl)-3-methylthiourea

C5H10F2N2S — CID 131010457

IUPAC1-(1,1-difluoropropan-2-yl)-3-methylthiourea
SMILESCNC(=S)NC(C)C(F)F
InChIInChI=1S/C5H10F2N2S/c1-3(4(6)7)9-5(10)8-2/h3-4H,1-2H3,(H2,8,9,10)
InChIKeyKMSLXAONQYRLPP-UHFFFAOYSA-N
MW168.21 g/mol
LogP0.73
Rot. Bonds2

About 1-(1,1-difluoropropan-2-yl)-3-methylthiourea

1-(1,1-difluoropropan-2-yl)-3-methylthiourea (PubChem CID 131010457) has the molecular formula C5H10F2N2S and a molecular weight of 168.21 g/mol. Its IUPAC name is 1-(1,1-difluoropropan-2-yl)-3-methylthiourea.

Molecular Properties

Compound Name1-(1,1-difluoropropan-2-yl)-3-methylthiourea
PubChem CID131010457
Molecular FormulaC5H10F2N2S
Molecular Weight168.21 g/mol
Exact Mass168.05
IUPAC Name1-(1,1-difluoropropan-2-yl)-3-methylthiourea
SMILESCNC(=S)NC(C)C(F)F
InChIInChI=1S/C5H10F2N2S/c1-3(4(6)7)9-5(10)8-2/h3-4H,1-2H3,(H2,8,9,10)
InChIKeyKMSLXAONQYRLPP-UHFFFAOYSA-N
XLogP0.73
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 50.73
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-difluoropropan-2-yl)-3-methylthiourea?
The IUPAC name of 1-(1,1-difluoropropan-2-yl)-3-methylthiourea (CID 131010457) is 1-(1,1-difluoropropan-2-yl)-3-methylthiourea.
What is the SMILES notation for 1-(1,1-difluoropropan-2-yl)-3-methylthiourea?
The canonical SMILES for 1-(1,1-difluoropropan-2-yl)-3-methylthiourea is CNC(=S)NC(C)C(F)F.
What is the InChIKey of 1-(1,1-difluoropropan-2-yl)-3-methylthiourea?
The InChIKey is KMSLXAONQYRLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F2N2S/c1-3(4(6)7)9-5(10)8-2/h3-4H,1-2H3,(H2,8,9,10).
What are the key properties of 1-(1,1-difluoropropan-2-yl)-3-methylthiourea?
1-(1,1-difluoropropan-2-yl)-3-methylthiourea has a molecular weight of 168.21 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoropropan-2-yl)-3-methylthiourea is sourced from PubChem (CID 131010457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).