(4-fluoro-2-methylphenyl)methyl N'-aminocarbamimidothioate

C9H12FN3S — CID 114349704

IUPAC(4-fluoro-2-methylphenyl)methyl N'-aminocarbamimidothioate
SMILESCc1cc(F)ccc1CS/C(N)=N/N
InChIInChI=1S/C9H12FN3S/c1-6-4-8(10)3-2-7(6)5-14-9(11)13-12/h2-4H,5,12H2,1H3,(H2,11,13)
InChIKeyKWGMZWMSEHBCLX-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.56
Rot. Bonds2

About (4-fluoro-2-methylphenyl)methyl N'-aminocarbamimidothioate

(4-fluoro-2-methylphenyl)methyl N'-aminocarbamimidothioate (PubChem CID 114349704) has the molecular formula C9H12FN3S and a molecular weight of 213.28 g/mol. Its IUPAC name is (4-fluoro-2-methylphenyl)methyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(4-fluoro-2-methylphenyl)methyl N'-aminocarbamimidothioate
PubChem CID114349704
Molecular FormulaC9H12FN3S
Molecular Weight213.28 g/mol
Exact Mass213.07
IUPAC Name(4-fluoro-2-methylphenyl)methyl N'-aminocarbamimidothioate
SMILESCc1cc(F)ccc1CS/C(N)=N/N
InChIInChI=1S/C9H12FN3S/c1-6-4-8(10)3-2-7(6)5-14-9(11)13-12/h2-4H,5,12H2,1H3,(H2,11,13)
InChIKeyKWGMZWMSEHBCLX-UHFFFAOYSA-N
XLogP1.56
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.56
H-Bond Donors ≤ 52
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

2-(4-fluoro-2-methylphenyl)-N'-hydroxyethanimidamide
CID 114345876
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77059988
5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
CID 114346132
2-[(4-fluoro-2-methylphenyl)methylsulfanyl]phenol
CID 113411833
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
3-[(4-fluoro-2-methylphenyl)methylsulfanyl]propanoic acid
CID 114345698
ethane;1-ethyl-4-fluoro-2-methylbenzene
CID 143471886
5-[(4-fluoro-2-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 113411921
1-(4-fluoro-2-methylphenyl)propan-2-ol
CID 91636360
(4-fluoro-2-methylphenyl)methylhydrazine
CID 62134816
3-[(4-fluoro-2-methylphenyl)methyl]pentan-3-amine
CID 114347085
2-amino-3-(4-fluoro-2-methylphenyl)propan-1-ol
CID 115649532

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-methylphenyl)methyl N'-aminocarbamimidothioate?
The IUPAC name of (4-fluoro-2-methylphenyl)methyl N'-aminocarbamimidothioate (CID 114349704) is (4-fluoro-2-methylphenyl)methyl N'-aminocarbamimidothioate.
What is the SMILES notation for (4-fluoro-2-methylphenyl)methyl N'-aminocarbamimidothioate?
The canonical SMILES for (4-fluoro-2-methylphenyl)methyl N'-aminocarbamimidothioate is Cc1cc(F)ccc1CS/C(N)=N/N.
What is the InChIKey of (4-fluoro-2-methylphenyl)methyl N'-aminocarbamimidothioate?
The InChIKey is KWGMZWMSEHBCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3S/c1-6-4-8(10)3-2-7(6)5-14-9(11)13-12/h2-4H,5,12H2,1H3,(H2,11,13).
What are the key properties of (4-fluoro-2-methylphenyl)methyl N'-aminocarbamimidothioate?
(4-fluoro-2-methylphenyl)methyl N'-aminocarbamimidothioate has a molecular weight of 213.28 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-methylphenyl)methyl N'-aminocarbamimidothioate is sourced from PubChem (CID 114349704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).