(Z)-3-imino-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]prop-1-en-1-amine

C12H13N7S — CID 176678556

IUPAC(Z)-3-imino-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]prop-1-en-1-amine
SMILES[H]/N=C/C=C(\N)C1=CN(c2ncnc3nc[nH]c23)CCS1
InChIInChI=1S/C12H13N7S/c13-2-1-8(14)9-5-19(3-4-20-9)12-10-11(16-6-15-10)17-7-18-12/h1-2,5-7,13H,3-4,14H2,(H,15,16,17,18)/b8-1-,13-2+
InChIKeyRNECPWPSMKQLFG-VHRDNPJLSA-N
MW287.35 g/mol
LogP1.24
Rot. Bonds3

About (Z)-3-imino-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]prop-1-en-1-amine

(Z)-3-imino-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]prop-1-en-1-amine (PubChem CID 176678556) has the molecular formula C12H13N7S and a molecular weight of 287.35 g/mol. Its IUPAC name is (Z)-3-imino-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]prop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-3-imino-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]prop-1-en-1-amine
PubChem CID176678556
Molecular FormulaC12H13N7S
Molecular Weight287.35 g/mol
Exact Mass287.10
IUPAC Name(Z)-3-imino-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]prop-1-en-1-amine
SMILES[H]/N=C/C=C(\N)C1=CN(c2ncnc3nc[nH]c23)CCS1
InChIInChI=1S/C12H13N7S/c13-2-1-8(14)9-5-19(3-4-20-9)12-10-11(16-6-15-10)17-7-18-12/h1-2,5-7,13H,3-4,14H2,(H,15,16,17,18)/b8-1-,13-2+
InChIKeyRNECPWPSMKQLFG-VHRDNPJLSA-N
XLogP1.24
TPSA107.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-3-imino-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]prop-1-en-1-amine with MolForge

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Launch Full Analysis

Related Compounds

piperidin-1-yl-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanimine
CID 176678205
6-methyl-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine
CID 170739483
N-(2-formamidoethyl)-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 174180448
[(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone
CID 176678418
[5-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone
CID 176678400
3-[(1R,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]propan-1-one
CID 176678280
(Z)-1-[1,1-dioxo-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]-N-methyl-2-(methylideneamino)ethenamine
CID 170739427
4-(7H-purin-6-yl)piperazine-1-carbaldehyde
CID 118720796
2-[4-(7H-purin-6-yl)piperazin-1-yl]pyridine-3-carboxamide
CID 134697631
1-[1-(7H-purin-6-yl)pyrrolidin-3-yl]piperidin-4-amine
CID 80553426
6-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine
CID 23605644
5-methyl-1-(7H-purin-6-yl)-1,2,4-triazol-3-amine
CID 79521441

Frequently Asked Questions

What is the IUPAC name of (Z)-3-imino-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]prop-1-en-1-amine?
The IUPAC name of (Z)-3-imino-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]prop-1-en-1-amine (CID 176678556) is (Z)-3-imino-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]prop-1-en-1-amine.
What is the SMILES notation for (Z)-3-imino-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]prop-1-en-1-amine?
The canonical SMILES for (Z)-3-imino-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]prop-1-en-1-amine is [H]/N=C/C=C(\N)C1=CN(c2ncnc3nc[nH]c23)CCS1.
What is the InChIKey of (Z)-3-imino-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]prop-1-en-1-amine?
The InChIKey is RNECPWPSMKQLFG-VHRDNPJLSA-N. The full InChI is InChI=1S/C12H13N7S/c13-2-1-8(14)9-5-19(3-4-20-9)12-10-11(16-6-15-10)17-7-18-12/h1-2,5-7,13H,3-4,14H2,(H,15,16,17,18)/b8-1-,13-2+.
What are the key properties of (Z)-3-imino-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]prop-1-en-1-amine?
(Z)-3-imino-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]prop-1-en-1-amine has a molecular weight of 287.35 g/mol, XLogP of 1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-imino-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]prop-1-en-1-amine is sourced from PubChem (CID 176678556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).