[4-(2,2-difluoroethoxy)phenyl]thiourea

C9H10F2N2OS — CID 169358688

IUPAC[4-(2,2-difluoroethoxy)phenyl]thiourea
SMILESNC(=S)Nc1ccc(OCC(F)F)cc1
InChIInChI=1S/C9H10F2N2OS/c10-8(11)5-14-7-3-1-6(2-4-7)13-9(12)15/h1-4,8H,5H2,(H3,12,13,15)
InChIKeyCLIHKTMCWXMENA-UHFFFAOYSA-N
MW232.26 g/mol
LogP1.99
Rot. Bonds4

About [4-(2,2-difluoroethoxy)phenyl]thiourea

[4-(2,2-difluoroethoxy)phenyl]thiourea (PubChem CID 169358688) has the molecular formula C9H10F2N2OS and a molecular weight of 232.26 g/mol. Its IUPAC name is [4-(2,2-difluoroethoxy)phenyl]thiourea.

Molecular Properties

Compound Name[4-(2,2-difluoroethoxy)phenyl]thiourea
PubChem CID169358688
Molecular FormulaC9H10F2N2OS
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name[4-(2,2-difluoroethoxy)phenyl]thiourea
SMILESNC(=S)Nc1ccc(OCC(F)F)cc1
InChIInChI=1S/C9H10F2N2OS/c10-8(11)5-14-7-3-1-6(2-4-7)13-9(12)15/h1-4,8H,5H2,(H3,12,13,15)
InChIKeyCLIHKTMCWXMENA-UHFFFAOYSA-N
XLogP1.99
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-[4-(2,2-difluoroethoxy)phenyl]propanamide;hydrochloride
CID 119338172
(4-propan-2-yloxyphenyl)thiourea;hydrochloride
CID 139878067
[4-(4-bromophenoxy)phenyl]thiourea
CID 99938022
N-[4-(carbamothioylamino)phenyl]-2-phenoxyacetamide
CID 169359471
1-(2,2-difluoroethoxy)-4-(2-methoxyethynyl)benzene
CID 156627016
[4-(3-hydroxyprop-1-ynyl)phenyl]thiourea
CID 169485261
9-amino-N-[4-(2,2-difluoroethoxy)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120991717
(2S,5R)-5-(aminomethyl)-N-[4-(2,2-difluoroethoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120795411
1-[[4-(2,2-difluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122086163
4-(2,2-difluoroethoxy)-N-(pyrimidin-2-ylmethyl)aniline
CID 167970725
1-[4-(2-methylpropoxy)phenyl]-3-phenylthiourea
CID 4940469
1-(bromomethyl)-4-(2,2-difluoroethoxy)benzene
CID 60921505

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoroethoxy)phenyl]thiourea?
The IUPAC name of [4-(2,2-difluoroethoxy)phenyl]thiourea (CID 169358688) is [4-(2,2-difluoroethoxy)phenyl]thiourea.
What is the SMILES notation for [4-(2,2-difluoroethoxy)phenyl]thiourea?
The canonical SMILES for [4-(2,2-difluoroethoxy)phenyl]thiourea is NC(=S)Nc1ccc(OCC(F)F)cc1.
What is the InChIKey of [4-(2,2-difluoroethoxy)phenyl]thiourea?
The InChIKey is CLIHKTMCWXMENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2OS/c10-8(11)5-14-7-3-1-6(2-4-7)13-9(12)15/h1-4,8H,5H2,(H3,12,13,15).
What are the key properties of [4-(2,2-difluoroethoxy)phenyl]thiourea?
[4-(2,2-difluoroethoxy)phenyl]thiourea has a molecular weight of 232.26 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-difluoroethoxy)phenyl]thiourea is sourced from PubChem (CID 169358688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).