(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine

C14H18FN3S — CID 58377063

IUPAC(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine
SMILESCC(C)=C1C[C@@](C)(c2cc(N)ccc2F)N=C(N)S1
InChIInChI=1S/C14H18FN3S/c1-8(2)12-7-14(3,18-13(17)19-12)10-6-9(16)4-5-11(10)15/h4-6H,7,16H2,1-3H3,(H2,17,18)/t14-/m0/s1
InChIKeyREOQVTOUFGPCSV-AWEZNQCLSA-N
MW279.38 g/mol
LogP3.37
Rot. Bonds1

About (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine

(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine (PubChem CID 58377063) has the molecular formula C14H18FN3S and a molecular weight of 279.38 g/mol. Its IUPAC name is (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine.

Molecular Properties

Compound Name(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine
PubChem CID58377063
Molecular FormulaC14H18FN3S
Molecular Weight279.38 g/mol
Exact Mass279.12
IUPAC Name(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine
SMILESCC(C)=C1C[C@@](C)(c2cc(N)ccc2F)N=C(N)S1
InChIInChI=1S/C14H18FN3S/c1-8(2)12-7-14(3,18-13(17)19-12)10-6-9(16)4-5-11(10)15/h4-6H,7,16H2,1-3H3,(H2,17,18)/t14-/m0/s1
InChIKeyREOQVTOUFGPCSV-AWEZNQCLSA-N
XLogP3.37
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Ethyl-1-(4-isopropyl-phenyl)-isothiourea; hydrochloride
CID 10656678
benzyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate
CID 3727516
ethyl N'-(4-propan-2-ylphenyl)carbamimidothioate;hydrochloride
CID 45260371
2-Ethyl-1-(2-isopropyl-phenyl)-isothiourea; hydrochloride
CID 10537022
1-(4-Cyclohexyl-phenyl)-2-ethyl-isothiourea; hydriodide
CID 10753994
1-[3-(Trifluoromethyl)phenyl]-2-ethylisothiourea
CID 10800554
benzyl N'-cyano-N-(4-fluorophenyl)carbamimidothioate
CID 5108539
ethyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride
CID 45260344
ethyl N'-(2-propan-2-ylphenyl)carbamimidothioate;hydrochloride
CID 45260389
ethyl N'-(4-cyclohexylphenyl)carbamimidothioate;hydroiodide
CID 45264329
(1S,5S,6S)-5-(5-Amino-2,3-difluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866399
[Amino-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]-(4-fluorophenyl)azanium
CID 4439179

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine?
The IUPAC name of (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine (CID 58377063) is (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine.
What is the SMILES notation for (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine?
The canonical SMILES for (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine is CC(C)=C1C[C@@](C)(c2cc(N)ccc2F)N=C(N)S1.
What is the InChIKey of (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine?
The InChIKey is REOQVTOUFGPCSV-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18FN3S/c1-8(2)12-7-14(3,18-13(17)19-12)10-6-9(16)4-5-11(10)15/h4-6H,7,16H2,1-3H3,(H2,17,18)/t14-/m0/s1.
What are the key properties of (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine?
(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine has a molecular weight of 279.38 g/mol, XLogP of 3.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine is sourced from PubChem (CID 58377063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).