[1-[2-(difluoromethoxy)phenyl]ethylideneamino]thiourea

C10H11F2N3OS — CID 76872298

IUPAC[1-[2-(difluoromethoxy)phenyl]ethylideneamino]thiourea
SMILESCC(=NNC(N)=S)c1ccccc1OC(F)F
InChIInChI=1S/C10H11F2N3OS/c1-6(14-15-10(13)17)7-4-2-3-5-8(7)16-9(11)12/h2-5,9H,1H3,(H3,13,15,17)
InChIKeyDKBAAMDYDNODID-UHFFFAOYSA-N
MW259.28 g/mol
LogP1.85
Rot. Bonds4

About [1-[2-(difluoromethoxy)phenyl]ethylideneamino]thiourea

[1-[2-(difluoromethoxy)phenyl]ethylideneamino]thiourea (PubChem CID 76872298) has the molecular formula C10H11F2N3OS and a molecular weight of 259.28 g/mol. Its IUPAC name is [1-[2-(difluoromethoxy)phenyl]ethylideneamino]thiourea.

Molecular Properties

Compound Name[1-[2-(difluoromethoxy)phenyl]ethylideneamino]thiourea
PubChem CID76872298
Molecular FormulaC10H11F2N3OS
Molecular Weight259.28 g/mol
Exact Mass259.06
IUPAC Name[1-[2-(difluoromethoxy)phenyl]ethylideneamino]thiourea
SMILESCC(=NNC(N)=S)c1ccccc1OC(F)F
InChIInChI=1S/C10H11F2N3OS/c1-6(14-15-10(13)17)7-4-2-3-5-8(7)16-9(11)12/h2-5,9H,1H3,(H3,13,15,17)
InChIKeyDKBAAMDYDNODID-UHFFFAOYSA-N
XLogP1.85
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]urea
CID 9017353
N-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]-2-hydroxybenzamide
CID 3390969
[1-(2-methylphenyl)ethylideneamino]thiourea
CID 76872325
N-[(Z)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]-2-(4-fluorophenyl)acetamide
CID 7429040
N-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3887231
4-[(2Z)-2-[1-[2-(difluoromethoxy)phenyl]ethylidene]hydrazinyl]benzoate
CID 8007668
(1-phenylethylideneamino)thiourea
CID 912962
1-[1-(2-methoxyphenyl)ethylideneamino]-3-methylthiourea
CID 4317161
[(E)-1-(4-fluorophenyl)ethylideneamino]thiourea
CID 5397680
methyl N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 6168777
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]thiourea
CID 6107310
[(E)-1,1-diphenylpropan-2-ylideneamino]thiourea
CID 54785271

Frequently Asked Questions

What is the IUPAC name of [1-[2-(difluoromethoxy)phenyl]ethylideneamino]thiourea?
The IUPAC name of [1-[2-(difluoromethoxy)phenyl]ethylideneamino]thiourea (CID 76872298) is [1-[2-(difluoromethoxy)phenyl]ethylideneamino]thiourea.
What is the SMILES notation for [1-[2-(difluoromethoxy)phenyl]ethylideneamino]thiourea?
The canonical SMILES for [1-[2-(difluoromethoxy)phenyl]ethylideneamino]thiourea is CC(=NNC(N)=S)c1ccccc1OC(F)F.
What is the InChIKey of [1-[2-(difluoromethoxy)phenyl]ethylideneamino]thiourea?
The InChIKey is DKBAAMDYDNODID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N3OS/c1-6(14-15-10(13)17)7-4-2-3-5-8(7)16-9(11)12/h2-5,9H,1H3,(H3,13,15,17).
What are the key properties of [1-[2-(difluoromethoxy)phenyl]ethylideneamino]thiourea?
[1-[2-(difluoromethoxy)phenyl]ethylideneamino]thiourea has a molecular weight of 259.28 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(difluoromethoxy)phenyl]ethylideneamino]thiourea is sourced from PubChem (CID 76872298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).