[(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea

C11H14FN3OS — CID 168534432

IUPAC[(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea
SMILESCCCOc1cc(C=NNC(N)=S)ccc1F
InChIInChI=1S/C11H14FN3OS/c1-2-5-16-10-6-8(3-4-9(10)12)7-14-15-11(13)17/h3-4,6-7H,2,5H2,1H3,(H3,13,15,17)
InChIKeyWXKQBUJVYZPRIJ-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.78
Rot. Bonds5

About [(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea

[(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea (PubChem CID 168534432) has the molecular formula C11H14FN3OS and a molecular weight of 255.32 g/mol. Its IUPAC name is [(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea
PubChem CID168534432
Molecular FormulaC11H14FN3OS
Molecular Weight255.32 g/mol
Exact Mass255.08
IUPAC Name[(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea
SMILESCCCOc1cc(C=NNC(N)=S)ccc1F
InChIInChI=1S/C11H14FN3OS/c1-2-5-16-10-6-8(3-4-9(10)12)7-14-15-11(13)17/h3-4,6-7H,2,5H2,1H3,(H3,13,15,17)
InChIKeyWXKQBUJVYZPRIJ-UHFFFAOYSA-N
XLogP1.78
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.78
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-methyl-3-pentoxyphenyl)methylideneamino]thiourea
CID 168534692
[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881283
(4-fluoro-3-propoxyphenyl)methylidenehydrazine
CID 168529277
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
[(4-butoxy-3-methylphenyl)methylideneamino]thiourea
CID 168534425
[(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea
CID 168534419
[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135555015
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[(3,5-dimethyl-4-propoxyphenyl)methylideneamino]thiourea
CID 168535461
[[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea
CID 76872315
[[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 168536005
[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 19617933

Frequently Asked Questions

What is the IUPAC name of [(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea (CID 168534432) is [(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea is CCCOc1cc(C=NNC(N)=S)ccc1F.
What is the InChIKey of [(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea?
The InChIKey is WXKQBUJVYZPRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3OS/c1-2-5-16-10-6-8(3-4-9(10)12)7-14-15-11(13)17/h3-4,6-7H,2,5H2,1H3,(H3,13,15,17).
What are the key properties of [(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea?
[(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea has a molecular weight of 255.32 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168534432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).