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

C14H16FN3O2S — CID 58376988

IUPAC(4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine
SMILESCC(C)=C1C[C@@](C)(c2cc([N+](=O)[O-])ccc2F)N=C(N)S1
InChIInChI=1S/C14H16FN3O2S/c1-8(2)12-7-14(3,17-13(16)21-12)10-6-9(18(19)20)4-5-11(10)15/h4-6H,7H2,1-3H3,(H2,16,17)/t14-/m0/s1
InChIKeyFXDUYBHVQLDRTD-AWEZNQCLSA-N
MW309.37 g/mol
LogP3.69
Rot. Bonds2

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

(4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine (PubChem CID 58376988) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is (4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine.

Molecular Properties

Compound Name(4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine
PubChem CID58376988
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Name(4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine
SMILESCC(C)=C1C[C@@](C)(c2cc([N+](=O)[O-])ccc2F)N=C(N)S1
InChIInChI=1S/C14H16FN3O2S/c1-8(2)12-7-14(3,17-13(16)21-12)10-6-9(18(19)20)4-5-11(10)15/h4-6H,7H2,1-3H3,(H2,16,17)/t14-/m0/s1
InChIKeyFXDUYBHVQLDRTD-AWEZNQCLSA-N
XLogP3.69
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]propan-1-ol
CID 58377103
(5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
CID 118073003
(3R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-prop-2-enyl-2H-1,4-thiazin-5-amine
CID 66562256
(3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(4-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 122705734
7a-(2-fluoro-5-nitrophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine
CID 67279118
4-(2-fluoro-5-nitrophenyl)-1H-pyrimidine-4,5-diamine
CID 154688855
(3R,6S)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(3-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 122705735
7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 67477646
(8R)-8-(2-fluoro-5-nitrophenyl)-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-6-amine
CID 118190065
5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 66665494
(4aR,6R,8aS)-8a-(2-fluoro-5-nitrophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 58406001
3-amino-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-6-one
CID 129202135

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine?
The IUPAC name of (4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine (CID 58376988) is (4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine.
What is the SMILES notation for (4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine?
The canonical SMILES for (4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine is CC(C)=C1C[C@@](C)(c2cc([N+](=O)[O-])ccc2F)N=C(N)S1.
What is the InChIKey of (4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine?
The InChIKey is FXDUYBHVQLDRTD-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-8(2)12-7-14(3,17-13(16)21-12)10-6-9(18(19)20)4-5-11(10)15/h4-6H,7H2,1-3H3,(H2,16,17)/t14-/m0/s1.
What are the key properties of (4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine?
(4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine has a molecular weight of 309.37 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine is sourced from PubChem (CID 58376988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).