[(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea

C9H9F2N3OS — CID 168534216

IUPAC[(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(F)c(C=NNC(N)=S)c(F)c1
InChIInChI=1S/C9H9F2N3OS/c1-15-5-2-7(10)6(8(11)3-5)4-13-14-9(12)16/h2-4H,1H3,(H3,12,14,16)
InChIKeyAVNBWQHUBQRIGH-UHFFFAOYSA-N
MW245.25 g/mol
LogP1.14
Rot. Bonds3

About [(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea

[(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea (PubChem CID 168534216) has the molecular formula C9H9F2N3OS and a molecular weight of 245.25 g/mol. Its IUPAC name is [(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea
PubChem CID168534216
Molecular FormulaC9H9F2N3OS
Molecular Weight245.25 g/mol
Exact Mass245.04
IUPAC Name[(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(F)c(C=NNC(N)=S)c(F)c1
InChIInChI=1S/C9H9F2N3OS/c1-15-5-2-7(10)6(8(11)3-5)4-13-14-9(12)16/h2-4H,1H3,(H3,12,14,16)
InChIKeyAVNBWQHUBQRIGH-UHFFFAOYSA-N
XLogP1.14
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 51.14
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

[(4-ethoxy-2,6-difluorophenyl)methylideneamino]thiourea
CID 168536405
[(4-butoxy-2,6-difluorophenyl)methylideneamino]thiourea
CID 168535407
[(Z)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]thiourea
CID 136717021
[(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 168534705
methyl 2-[(carbamothioylhydrazinylidene)methyl]-3,5-dimethoxybenzoate
CID 168534711
[(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168535358
[(2,3,6-trifluorophenyl)methylideneamino]thiourea
CID 168534157
[(6-bromo-2-fluoro-3-methoxyphenyl)methylideneamino]thiourea
CID 168536111
[(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea
CID 168536412
[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7575205
[(2,6-difluoro-3-hydroxyphenyl)methylideneamino]thiourea
CID 168536553
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547

Frequently Asked Questions

What is the IUPAC name of [(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea (CID 168534216) is [(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea is COc1cc(F)c(C=NNC(N)=S)c(F)c1.
What is the InChIKey of [(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is AVNBWQHUBQRIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3OS/c1-15-5-2-7(10)6(8(11)3-5)4-13-14-9(12)16/h2-4H,1H3,(H3,12,14,16).
What are the key properties of [(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea?
[(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 245.25 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168534216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).