methyl (NE)-N'-amino-N-[1-(4-fluorophenyl)ethylidene]carbamimidothioate

C10H12FN3S — CID 22301907

IUPACmethyl (NE)-N'-amino-N-[1-(4-fluorophenyl)ethylidene]carbamimidothioate
SMILESCSC(=N\N)/N=C(\C)c1ccc(F)cc1
InChIInChI=1S/C10H12FN3S/c1-7(13-10(14-12)15-2)8-3-5-9(11)6-4-8/h3-6H,12H2,1-2H3/b13-7+,14-10-
InChIKeyBPFIJUUJLKFRRC-SAYYJYSRSA-N
MW225.29 g/mol
LogP2.23
Rot. Bonds1

About methyl (NE)-N'-amino-N-[1-(4-fluorophenyl)ethylidene]carbamimidothioate

methyl (NE)-N'-amino-N-[1-(4-fluorophenyl)ethylidene]carbamimidothioate (PubChem CID 22301907) has the molecular formula C10H12FN3S and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl (NE)-N'-amino-N-[1-(4-fluorophenyl)ethylidene]carbamimidothioate.

Molecular Properties

Compound Namemethyl (NE)-N'-amino-N-[1-(4-fluorophenyl)ethylidene]carbamimidothioate
PubChem CID22301907
Molecular FormulaC10H12FN3S
Molecular Weight225.29 g/mol
Exact Mass225.07
IUPAC Namemethyl (NE)-N'-amino-N-[1-(4-fluorophenyl)ethylidene]carbamimidothioate
SMILESCSC(=N\N)/N=C(\C)c1ccc(F)cc1
InChIInChI=1S/C10H12FN3S/c1-7(13-10(14-12)15-2)8-3-5-9(11)6-4-8/h3-6H,12H2,1-2H3/b13-7+,14-10-
InChIKeyBPFIJUUJLKFRRC-SAYYJYSRSA-N
XLogP2.23
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-fluorophenyl)-N-propan-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135468797
5-phenyl-6H-1,3,4-thiadiazin-2-amine
CID 667837
(Z)-(1-phenylethylidene)hydrazine
CID 5486169
methyl N-(dimethylaminomethylidene)-N'-[1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
CID 2798973
methyl N-(dimethylaminomethylidene)-N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
CID 97295484
1-Phenylethan-1-one hydrazone
CID 5749243
1-(4-fluorophenyl)-N-methylethanimine
CID 88225013
2-[(E)-1-(4-fluorophenyl)pentylideneamino]guanidine
CID 9561770
Ethanone, 1-(4-fluorophenyl)-, hydrazone
CID 9589463
(E)-1-(2-fluorophenyl)ethylidenehydrazine
CID 135083863
(E)-1-phenylpropylidenehydrazine
CID 12577950
(E)-1-phenylbutylidenehydrazine
CID 89059144

Frequently Asked Questions

What is the IUPAC name of methyl (NE)-N'-amino-N-[1-(4-fluorophenyl)ethylidene]carbamimidothioate?
The IUPAC name of methyl (NE)-N'-amino-N-[1-(4-fluorophenyl)ethylidene]carbamimidothioate (CID 22301907) is methyl (NE)-N'-amino-N-[1-(4-fluorophenyl)ethylidene]carbamimidothioate.
What is the SMILES notation for methyl (NE)-N'-amino-N-[1-(4-fluorophenyl)ethylidene]carbamimidothioate?
The canonical SMILES for methyl (NE)-N'-amino-N-[1-(4-fluorophenyl)ethylidene]carbamimidothioate is CSC(=N\N)/N=C(\C)c1ccc(F)cc1.
What is the InChIKey of methyl (NE)-N'-amino-N-[1-(4-fluorophenyl)ethylidene]carbamimidothioate?
The InChIKey is BPFIJUUJLKFRRC-SAYYJYSRSA-N. The full InChI is InChI=1S/C10H12FN3S/c1-7(13-10(14-12)15-2)8-3-5-9(11)6-4-8/h3-6H,12H2,1-2H3/b13-7+,14-10-.
What are the key properties of methyl (NE)-N'-amino-N-[1-(4-fluorophenyl)ethylidene]carbamimidothioate?
methyl (NE)-N'-amino-N-[1-(4-fluorophenyl)ethylidene]carbamimidothioate has a molecular weight of 225.29 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (NE)-N'-amino-N-[1-(4-fluorophenyl)ethylidene]carbamimidothioate is sourced from PubChem (CID 22301907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).