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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Related Compounds

1-[2-(dimethylamino)ethyl]-1-methyl-3-propylthiourea
CID 116508663
3-cyclopentyl-1-(2,2-difluoroethyl)-1-methylthiourea
CID 116510300
1-ethyl-1-propan-2-yl-3-propylthiourea
CID 116507324
1-[[1-(dimethylamino)cyclobutyl]methyl]-1-methyl-3-propylthiourea
CID 105413556
1-[(4-chlorophenyl)methyl]-1-methyl-3-propylthiourea
CID 115570972
1-methyl-1-[(2-methylphenyl)methyl]-3-propylthiourea
CID 115570910
3-(3-methoxypropyl)-1-methyl-1-(2-methylbutyl)thiourea
CID 115620797
1-methyl-3-propyl-1-(2-pyridin-4-ylethyl)thiourea
CID 116507576
1-[(4-methoxyphenyl)methyl]-1-methyl-3-propylthiourea
CID 113218431
3-butyl-1-hydroxy-1-methylthiourea
CID 26793617
3-butyl-1-(3-methoxypropyl)-1-methylthiourea
CID 115595156
1-[(2-methoxy-5-methylphenyl)methyl]-1-methyl-3-propylthiourea
CID 9097975

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).