1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea

C9H10FN3S — CID 3426780

IUPAC1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=Cc1ccc(F)cc1
InChIInChI=1S/C9H10FN3S/c1-11-9(14)13-12-6-7-2-4-8(10)5-3-7/h2-6H,1H3,(H2,11,13,14)
InChIKeyGNNAFHBQPPWCKK-UHFFFAOYSA-N
MW211.27 g/mol
LogP1.25
Rot. Bonds2

About 1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea

1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea (PubChem CID 3426780) has the molecular formula C9H10FN3S and a molecular weight of 211.27 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea
PubChem CID3426780
Molecular FormulaC9H10FN3S
Molecular Weight211.27 g/mol
Exact Mass211.06
IUPAC Name1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=Cc1ccc(F)cc1
InChIInChI=1S/C9H10FN3S/c1-11-9(14)13-12-6-7-2-4-8(10)5-3-7/h2-6H,1H3,(H2,11,13,14)
InChIKeyGNNAFHBQPPWCKK-UHFFFAOYSA-N
XLogP1.25
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-[(E)-(4-formylphenyl)methylideneamino]-3-methylthiourea
CID 139086841
1-[(4-tert-butylphenyl)methylideneamino]-3-methylthiourea
CID 3672540
1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea
CID 7575221
1-methyl-3-(pyridin-4-ylmethylideneamino)thiourea
CID 4109336
N'-[(Z)-(4-fluorophenyl)methylideneamino]-N-methyloxamide
CID 94844116
N-methyl-2-[[4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioamide
CID 172956080
1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
CID 6903322
1-[(5-fluoro-2-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 167713511
1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-methylthiourea
CID 90138967
1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea
CID 3914155
1-[(Z)-(4-fluorophenyl)methylideneamino]-3-[(4-fluorophenyl)methylideneamino]urea
CID 5383880
1-[(Z)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea
CID 9071284

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea (CID 3426780) is 1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea is CNC(=S)NN=Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea?
The InChIKey is GNNAFHBQPPWCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN3S/c1-11-9(14)13-12-6-7-2-4-8(10)5-3-7/h2-6H,1H3,(H2,11,13,14).
What are the key properties of 1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea?
1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea has a molecular weight of 211.27 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 3426780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).