1-(2,2-difluoroethyl)-3-(3-methoxypropyl)thiourea

C7H14F2N2OS — CID 115667334

IUPAC1-(2,2-difluoroethyl)-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NCC(F)F
InChIInChI=1S/C7H14F2N2OS/c1-12-4-2-3-10-7(13)11-5-6(8)9/h6H,2-5H2,1H3,(H2,10,11,13)
InChIKeySBNQLEPABITMDT-UHFFFAOYSA-N
MW212.26 g/mol
LogP0.75
Rot. Bonds6

About 1-(2,2-difluoroethyl)-3-(3-methoxypropyl)thiourea

1-(2,2-difluoroethyl)-3-(3-methoxypropyl)thiourea (PubChem CID 115667334) has the molecular formula C7H14F2N2OS and a molecular weight of 212.26 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-(3-methoxypropyl)thiourea
PubChem CID115667334
Molecular FormulaC7H14F2N2OS
Molecular Weight212.26 g/mol
Exact Mass212.08
IUPAC Name1-(2,2-difluoroethyl)-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NCC(F)F
InChIInChI=1S/C7H14F2N2OS/c1-12-4-2-3-10-7(13)11-5-6(8)9/h6H,2-5H2,1H3,(H2,10,11,13)
InChIKeySBNQLEPABITMDT-UHFFFAOYSA-N
XLogP0.75
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea
CID 115667333
1-[3-(2-methoxyethoxy)propyl]-3-(2-methylpropyl)thiourea
CID 103603991
1-(2-ethoxyethyl)-3-(3-methoxypropyl)thiourea
CID 115583597
1-(3-methoxypropyl)-3-(3-methylsulfanylbutyl)thiourea
CID 115604044
1-(3-methoxypropyl)-3-[(1-methylcyclopropyl)methyl]thiourea
CID 103723918
1-(2-butoxyethyl)-3-(3-methoxypropyl)thiourea
CID 115595506
2-(3-methoxypropylcarbamothioylamino)acetamide
CID 115605893
1-[(2S)-butan-2-yl]-3-(3-methoxypropyl)thiourea
CID 40553594
1-(2,3-dimethylbutyl)-3-(2-methoxyethyl)thiourea
CID 115642325
6-(3-methoxypropylcarbamothioylamino)hexanoic acid
CID 4174298
3-(3-methoxypropylcarbamothioylamino)-N,2,2-trimethylpropanamide
CID 103822776
1-(3-methoxypropyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652817

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-(2,2-difluoroethyl)-3-(3-methoxypropyl)thiourea (CID 115667334) is 1-(2,2-difluoroethyl)-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-(3-methoxypropyl)thiourea is COCCCNC(=S)NCC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-(3-methoxypropyl)thiourea?
The InChIKey is SBNQLEPABITMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F2N2OS/c1-12-4-2-3-10-7(13)11-5-6(8)9/h6H,2-5H2,1H3,(H2,10,11,13).
What are the key properties of 1-(2,2-difluoroethyl)-3-(3-methoxypropyl)thiourea?
1-(2,2-difluoroethyl)-3-(3-methoxypropyl)thiourea has a molecular weight of 212.26 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 115667334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).