[3-(difluoromethoxy)phenyl]thiourea

C8H8F2N2OS — CID 51000160

IUPAC[3-(difluoromethoxy)phenyl]thiourea
SMILESNC(=S)Nc1cccc(OC(F)F)c1
InChIInChI=1S/C8H8F2N2OS/c9-7(10)13-6-3-1-2-5(4-6)12-8(11)14/h1-4,7H,(H3,11,12,14)
InChIKeyKKBVWZKSFQMUKR-UHFFFAOYSA-N
MW218.23 g/mol
LogP1.94
Rot. Bonds3

About [3-(difluoromethoxy)phenyl]thiourea

[3-(difluoromethoxy)phenyl]thiourea (PubChem CID 51000160) has the molecular formula C8H8F2N2OS and a molecular weight of 218.23 g/mol. Its IUPAC name is [3-(difluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name[3-(difluoromethoxy)phenyl]thiourea
PubChem CID51000160
Molecular FormulaC8H8F2N2OS
Molecular Weight218.23 g/mol
Exact Mass218.03
IUPAC Name[3-(difluoromethoxy)phenyl]thiourea
SMILESNC(=S)Nc1cccc(OC(F)F)c1
InChIInChI=1S/C8H8F2N2OS/c9-7(10)13-6-3-1-2-5(4-6)12-8(11)14/h1-4,7H,(H3,11,12,14)
InChIKeyKKBVWZKSFQMUKR-UHFFFAOYSA-N
XLogP1.94
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 51.94
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

(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]propanamide
CID 61146338
[3-bromo-5-(difluoromethoxy)phenyl]thiourea
CID 169357367
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]propanamide;hydrochloride
CID 119280792
ethyl N-[3-(difluoromethoxy)phenyl]carbamate
CID 61062462
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylbutanamide
CID 61178920
3-amino-N-[3-(difluoromethoxy)phenyl]-2-methoxypropanamide
CID 114144924
[3-(difluoromethyl)phenyl]thiourea
CID 118556287
2-amino-N-[3-(difluoromethoxy)phenyl]-3,3-dimethylbutanamide
CID 76887533
N-[3-(difluoromethoxy)phenyl]-2-(methylamino)propanamide
CID 62638211
(2S,3S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylpentanamide
CID 61179102
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylpentanamide;hydrochloride
CID 119707765
1-(difluoromethoxy)-3-(sulfamoylamino)benzene
CID 112573446

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethoxy)phenyl]thiourea?
The IUPAC name of [3-(difluoromethoxy)phenyl]thiourea (CID 51000160) is [3-(difluoromethoxy)phenyl]thiourea.
What is the SMILES notation for [3-(difluoromethoxy)phenyl]thiourea?
The canonical SMILES for [3-(difluoromethoxy)phenyl]thiourea is NC(=S)Nc1cccc(OC(F)F)c1.
What is the InChIKey of [3-(difluoromethoxy)phenyl]thiourea?
The InChIKey is KKBVWZKSFQMUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2OS/c9-7(10)13-6-3-1-2-5(4-6)12-8(11)14/h1-4,7H,(H3,11,12,14).
What are the key properties of [3-(difluoromethoxy)phenyl]thiourea?
[3-(difluoromethoxy)phenyl]thiourea has a molecular weight of 218.23 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 51000160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).