1-(2,2-difluoroethyl)-1-methyl-3-propylthiourea

C7H14F2N2S — CID 115611441

IUPAC1-(2,2-difluoroethyl)-1-methyl-3-propylthiourea
SMILESCCCNC(=S)N(C)CC(F)F
InChIInChI=1S/C7H14F2N2S/c1-3-4-10-7(12)11(2)5-6(8)9/h6H,3-5H2,1-2H3,(H,10,12)
InChIKeyMRCRVMNYFIFKRH-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.47
Rot. Bonds4

About 1-(2,2-difluoroethyl)-1-methyl-3-propylthiourea

1-(2,2-difluoroethyl)-1-methyl-3-propylthiourea (PubChem CID 115611441) has the molecular formula C7H14F2N2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-1-methyl-3-propylthiourea.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-1-methyl-3-propylthiourea
PubChem CID115611441
Molecular FormulaC7H14F2N2S
Molecular Weight196.27 g/mol
Exact Mass196.08
IUPAC Name1-(2,2-difluoroethyl)-1-methyl-3-propylthiourea
SMILESCCCNC(=S)N(C)CC(F)F
InChIInChI=1S/C7H14F2N2S/c1-3-4-10-7(12)11(2)5-6(8)9/h6H,3-5H2,1-2H3,(H,10,12)
InChIKeyMRCRVMNYFIFKRH-UHFFFAOYSA-N
XLogP1.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
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-(2,2-difluoroethyl)-1-methyl-3-propylthiourea?
The IUPAC name of 1-(2,2-difluoroethyl)-1-methyl-3-propylthiourea (CID 115611441) is 1-(2,2-difluoroethyl)-1-methyl-3-propylthiourea.
What is the SMILES notation for 1-(2,2-difluoroethyl)-1-methyl-3-propylthiourea?
The canonical SMILES for 1-(2,2-difluoroethyl)-1-methyl-3-propylthiourea is CCCNC(=S)N(C)CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-1-methyl-3-propylthiourea?
The InChIKey is MRCRVMNYFIFKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F2N2S/c1-3-4-10-7(12)11(2)5-6(8)9/h6H,3-5H2,1-2H3,(H,10,12).
What are the key properties of 1-(2,2-difluoroethyl)-1-methyl-3-propylthiourea?
1-(2,2-difluoroethyl)-1-methyl-3-propylthiourea has a molecular weight of 196.27 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-1-methyl-3-propylthiourea is sourced from PubChem (CID 115611441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).