(3-fluoro-4-methoxyphenyl)methyl N'-tert-butylcarbamimidothioate

C13H19FN2OS — CID 8776605

IUPAC(3-fluoro-4-methoxyphenyl)methyl N'-tert-butylcarbamimidothioate
SMILESCOc1ccc(CS/C(N)=N/C(C)(C)C)cc1F
InChIInChI=1S/C13H19FN2OS/c1-13(2,3)16-12(15)18-8-9-5-6-11(17-4)10(14)7-9/h5-7H,8H2,1-4H3,(H2,15,16)
InChIKeyFKLGELXHTIPMNY-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.18
Rot. Bonds3

About (3-fluoro-4-methoxyphenyl)methyl N'-tert-butylcarbamimidothioate

(3-fluoro-4-methoxyphenyl)methyl N'-tert-butylcarbamimidothioate (PubChem CID 8776605) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl N'-tert-butylcarbamimidothioate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl N'-tert-butylcarbamimidothioate
PubChem CID8776605
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl N'-tert-butylcarbamimidothioate
SMILESCOc1ccc(CS/C(N)=N/C(C)(C)C)cc1F
InChIInChI=1S/C13H19FN2OS/c1-13(2,3)16-12(15)18-8-9-5-6-11(17-4)10(14)7-9/h5-7H,8H2,1-4H3,(H2,15,16)
InChIKeyFKLGELXHTIPMNY-UHFFFAOYSA-N
XLogP3.18
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl N'-(2-phenylethyl)carbamimidothioate
CID 8775433
4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 43299370
4-(ethylsulfanylmethyl)-2-fluoro-1-methoxybenzene
CID 78851396
[1-amino-2-(3-fluoro-4-methoxyphenyl)ethylidene]azanium
CID 6347254
2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropan-1-ol
CID 106506240
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 86777077
1-(3-fluoro-4-methoxyphenyl)-3-methoxy-2-methylpropan-2-amine
CID 62622774
1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446280
6-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]pyridin-3-amine
CID 43301402
3-bromo-4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 82841653
(4-chlorophenyl)methyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate
CID 9357770
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 79134485

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl N'-tert-butylcarbamimidothioate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl N'-tert-butylcarbamimidothioate (CID 8776605) is (3-fluoro-4-methoxyphenyl)methyl N'-tert-butylcarbamimidothioate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl N'-tert-butylcarbamimidothioate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl N'-tert-butylcarbamimidothioate is COc1ccc(CS/C(N)=N/C(C)(C)C)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl N'-tert-butylcarbamimidothioate?
The InChIKey is FKLGELXHTIPMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c1-13(2,3)16-12(15)18-8-9-5-6-11(17-4)10(14)7-9/h5-7H,8H2,1-4H3,(H2,15,16).
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl N'-tert-butylcarbamimidothioate?
(3-fluoro-4-methoxyphenyl)methyl N'-tert-butylcarbamimidothioate has a molecular weight of 270.37 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl N'-tert-butylcarbamimidothioate is sourced from PubChem (CID 8776605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).