[[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea

C11H13F2N3O2S — CID 76872315

IUPAC[[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea
SMILESCCOc1cc(C=NNC(N)=S)ccc1OC(F)F
InChIInChI=1S/C11H13F2N3O2S/c1-2-17-9-5-7(6-15-16-11(14)19)3-4-8(9)18-10(12)13/h3-6,10H,2H2,1H3,(H3,14,16,19)
InChIKeyQVXNJQPLAJFDLM-UHFFFAOYSA-N
MW289.31 g/mol
LogP1.85
Rot. Bonds6

About [[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea

[[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea (PubChem CID 76872315) has the molecular formula C11H13F2N3O2S and a molecular weight of 289.31 g/mol. Its IUPAC name is [[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea
PubChem CID76872315
Molecular FormulaC11H13F2N3O2S
Molecular Weight289.31 g/mol
Exact Mass289.07
IUPAC Name[[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea
SMILESCCOc1cc(C=NNC(N)=S)ccc1OC(F)F
InChIInChI=1S/C11H13F2N3O2S/c1-2-17-9-5-7(6-15-16-11(14)19)3-4-8(9)18-10(12)13/h3-6,10H,2H2,1H3,(H3,14,16,19)
InChIKeyQVXNJQPLAJFDLM-UHFFFAOYSA-N
XLogP1.85
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135555015
4-amino-N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]benzamide
CID 9070784
N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylaniline
CID 9059368
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate
CID 1002001
3-chloro-N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]benzamide
CID 9174936
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 3544367
[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]thiourea
CID 91970110
1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea
CID 48834861
[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 4542145
(Z)-(diaminomethylideneamino)-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]azanium
CID 11935921

Frequently Asked Questions

What is the IUPAC name of [[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea?
The IUPAC name of [[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea (CID 76872315) is [[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea is CCOc1cc(C=NNC(N)=S)ccc1OC(F)F.
What is the InChIKey of [[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea?
The InChIKey is QVXNJQPLAJFDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O2S/c1-2-17-9-5-7(6-15-16-11(14)19)3-4-8(9)18-10(12)13/h3-6,10H,2H2,1H3,(H3,14,16,19).
What are the key properties of [[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea?
[[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea has a molecular weight of 289.31 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea is sourced from PubChem (CID 76872315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).