[5-(aminomethylidene)-4-imino-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone

C13H16N4OS2 — CID 173484241

IUPAC[5-(aminomethylidene)-4-imino-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone
SMILES[H]/N=C1\C(=CN)SCc2sc(C(=O)N3CCNCC3)cc21
InChIInChI=1S/C13H16N4OS2/c14-6-10-12(15)8-5-9(20-11(8)7-19-10)13(18)17-3-1-16-2-4-17/h5-6,15-16H,1-4,7,14H2/b10-6?,15-12-
InChIKeyMRAMIJVBPPYOIL-IINSIKRPSA-N
MW308.43 g/mol
LogP1.21
Rot. Bonds1

About [5-(aminomethylidene)-4-imino-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone

[5-(aminomethylidene)-4-imino-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone (PubChem CID 173484241) has the molecular formula C13H16N4OS2 and a molecular weight of 308.43 g/mol. Its IUPAC name is [5-(aminomethylidene)-4-imino-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[5-(aminomethylidene)-4-imino-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone
PubChem CID173484241
Molecular FormulaC13H16N4OS2
Molecular Weight308.43 g/mol
Exact Mass308.08
IUPAC Name[5-(aminomethylidene)-4-imino-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone
SMILES[H]/N=C1\C(=CN)SCc2sc(C(=O)N3CCNCC3)cc21
InChIInChI=1S/C13H16N4OS2/c14-6-10-12(15)8-5-9(20-11(8)7-19-10)13(18)17-3-1-16-2-4-17/h5-6,15-16H,1-4,7,14H2/b10-6?,15-12-
InChIKeyMRAMIJVBPPYOIL-IINSIKRPSA-N
XLogP1.21
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-amino-5-[1-(3,5-dimethylanilino)ethenyliminomethyl]-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone
CID 173484202
[4-(4-fluorophenyl)-5-methylthiophen-2-yl]-piperazin-1-ylmethanone
CID 119403968
6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl(piperazin-1-yl)methanone
CID 82511811
[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]-piperazin-1-ylmethanone
CID 59262707
1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 119415407
2-methyl-5-(piperazine-1-carbonyl)thiophene-3-sulfonamide;hydrochloride
CID 154750761
1,4-diazepan-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119418449
[3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]sulfanium
CID 143037321
ethane;piperazin-1-yl(thiophen-2-yl)methanone
CID 142187928
1,4-diazepan-1-yl-(4,5-dibromothiophen-2-yl)methanone
CID 78981250
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
CID 119415545

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethylidene)-4-imino-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [5-(aminomethylidene)-4-imino-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone (CID 173484241) is [5-(aminomethylidene)-4-imino-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [5-(aminomethylidene)-4-imino-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [5-(aminomethylidene)-4-imino-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone is [H]/N=C1\C(=CN)SCc2sc(C(=O)N3CCNCC3)cc21.
What is the InChIKey of [5-(aminomethylidene)-4-imino-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone?
The InChIKey is MRAMIJVBPPYOIL-IINSIKRPSA-N. The full InChI is InChI=1S/C13H16N4OS2/c14-6-10-12(15)8-5-9(20-11(8)7-19-10)13(18)17-3-1-16-2-4-17/h5-6,15-16H,1-4,7,14H2/b10-6?,15-12-.
What are the key properties of [5-(aminomethylidene)-4-imino-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone?
[5-(aminomethylidene)-4-imino-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone has a molecular weight of 308.43 g/mol, XLogP of 1.21, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethylidene)-4-imino-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 173484241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).