(4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-thiazin-2-amine

C12H14FN3O2S — CID 58189456

IUPAC(4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-thiazin-2-amine
SMILESCC[C@@]1(c2cc([N+](=O)[O-])ccc2F)CCSC(N)=N1
InChIInChI=1S/C12H14FN3O2S/c1-2-12(5-6-19-11(14)15-12)9-7-8(16(17)18)3-4-10(9)13/h3-4,7H,2,5-6H2,1H3,(H2,14,15)/t12-/m0/s1
InChIKeyAPPBTZWSCVPWEC-LBPRGKRZSA-N
MW283.33 g/mol
LogP2.79
Rot. Bonds3

About (4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-thiazin-2-amine

(4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-thiazin-2-amine (PubChem CID 58189456) has the molecular formula C12H14FN3O2S and a molecular weight of 283.33 g/mol. Its IUPAC name is (4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-thiazin-2-amine.

Molecular Properties

Compound Name(4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-thiazin-2-amine
PubChem CID58189456
Molecular FormulaC12H14FN3O2S
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC Name(4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-thiazin-2-amine
SMILESCC[C@@]1(c2cc([N+](=O)[O-])ccc2F)CCSC(N)=N1
InChIInChI=1S/C12H14FN3O2S/c1-2-12(5-6-19-11(14)15-12)9-7-8(16(17)18)3-4-10(9)13/h3-4,7H,2,5-6H2,1H3,(H2,14,15)/t12-/m0/s1
InChIKeyAPPBTZWSCVPWEC-LBPRGKRZSA-N
XLogP2.79
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.79
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

3-({[(4-Nitrophenyl)methyl]sulfanyl}methanimidoyl)guanidine
CID 11995629
US9181236, Table A, 16
CID 89419819
3-({[(3-Nitrophenyl)methyl]sulfanyl}methanimidoyl)guanidine
CID 11995524
US9181236, Table A, 11
CID 89419880
(2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082525
(4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-1,3-thiazin-2-amine
CID 68251752
(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-1,3-thiazin-2-amine
CID 68267170
(2S,5R)-5-ethylsulfonyl-2-(fluoromethyl)-2-(2-fluoro-5-nitrophenyl)-5-methyl-3,4-dihydropyridin-6-amine
CID 161879660
(3-Nitrophenyl)methyl carbamimidothioate--hydrogen chloride (1/1)
CID 13266248
(4-nitrophenyl)methyl N'-phenylcarbamimidothioate;hydrobromide
CID 2803023
(4S,6S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-2-amine
CID 146162410
(5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-9,9-dioxo-2,9lambda6-dithia-4-azaspiro[5.5]undec-3-en-3-amine
CID 146168530

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-thiazin-2-amine?
The IUPAC name of (4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-thiazin-2-amine (CID 58189456) is (4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-thiazin-2-amine.
What is the SMILES notation for (4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-thiazin-2-amine?
The canonical SMILES for (4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-thiazin-2-amine is CC[C@@]1(c2cc([N+](=O)[O-])ccc2F)CCSC(N)=N1.
What is the InChIKey of (4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-thiazin-2-amine?
The InChIKey is APPBTZWSCVPWEC-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14FN3O2S/c1-2-12(5-6-19-11(14)15-12)9-7-8(16(17)18)3-4-10(9)13/h3-4,7H,2,5-6H2,1H3,(H2,14,15)/t12-/m0/s1.
What are the key properties of (4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-thiazin-2-amine?
(4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-thiazin-2-amine has a molecular weight of 283.33 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-thiazin-2-amine is sourced from PubChem (CID 58189456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).