[3-(difluoromethyl)phenyl]thiourea

C8H8F2N2S — CID 118556287

IUPAC[3-(difluoromethyl)phenyl]thiourea
SMILESNC(=S)Nc1cccc(C(F)F)c1
InChIInChI=1S/C8H8F2N2S/c9-7(10)5-2-1-3-6(4-5)12-8(11)13/h1-4,7H,(H3,11,12,13)
InChIKeyALFPIQVOLFFOQM-UHFFFAOYSA-N
MW202.23 g/mol
LogP2.28
Rot. Bonds2

About [3-(difluoromethyl)phenyl]thiourea

[3-(difluoromethyl)phenyl]thiourea (PubChem CID 118556287) has the molecular formula C8H8F2N2S and a molecular weight of 202.23 g/mol. Its IUPAC name is [3-(difluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name[3-(difluoromethyl)phenyl]thiourea
PubChem CID118556287
Molecular FormulaC8H8F2N2S
Molecular Weight202.23 g/mol
Exact Mass202.04
IUPAC Name[3-(difluoromethyl)phenyl]thiourea
SMILESNC(=S)Nc1cccc(C(F)F)c1
InChIInChI=1S/C8H8F2N2S/c9-7(10)5-2-1-3-6(4-5)12-8(11)13/h1-4,7H,(H3,11,12,13)
InChIKeyALFPIQVOLFFOQM-UHFFFAOYSA-N
XLogP2.28
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3-(1-hydroxyethyl)phenyl]thiourea
CID 87682391
[3-(difluoromethoxy)phenyl]thiourea
CID 51000160
2-amino-N-[3-(difluoromethyl)phenyl]propanamide;hydrochloride
CID 119314355
(3-chlorophenyl)thiourea
CID 2734794
cis-(1R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122082889
propan-2-yl 3-(carbamothioylamino)benzoate
CID 82030676
3-[(3-propan-2-ylphenyl)carbamothioylamino]benzamide
CID 53365173
sodium;hydride;phenylthiourea
CID 174376840
N-[3-(difluoromethyl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119314349
ethyl (2R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoylamino]-2-methylbutanoate
CID 129402429
1-[3-(1-hydroxyethyl)phenyl]-3-propan-2-ylthiourea
CID 134097128
[3-(1-hydroxypropan-2-yl)phenyl]urea
CID 117284641

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)phenyl]thiourea?
The IUPAC name of [3-(difluoromethyl)phenyl]thiourea (CID 118556287) is [3-(difluoromethyl)phenyl]thiourea.
What is the SMILES notation for [3-(difluoromethyl)phenyl]thiourea?
The canonical SMILES for [3-(difluoromethyl)phenyl]thiourea is NC(=S)Nc1cccc(C(F)F)c1.
What is the InChIKey of [3-(difluoromethyl)phenyl]thiourea?
The InChIKey is ALFPIQVOLFFOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2S/c9-7(10)5-2-1-3-6(4-5)12-8(11)13/h1-4,7H,(H3,11,12,13).
What are the key properties of [3-(difluoromethyl)phenyl]thiourea?
[3-(difluoromethyl)phenyl]thiourea has a molecular weight of 202.23 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)phenyl]thiourea is sourced from PubChem (CID 118556287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).