N'-acetyl-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carbohydrazide

C11H8N4O3S3 — CID 3511754

IUPACN'-acetyl-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carbohydrazide
SMILESCC(=O)NNC(=O)c1sc(=S)n2c1[nH]c(=O)c1sccc12
InChIInChI=1S/C11H8N4O3S3/c1-4(16)13-14-10(18)7-8-12-9(17)6-5(2-3-20-6)15(8)11(19)21-7/h2-3H,1H3,(H,12,17)(H,13,16)(H,14,18)
InChIKeyYOAQPPCKVGIRFP-UHFFFAOYSA-N
MW340.41 g/mol
LogP1.41
Rot. Bonds1

About N'-acetyl-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carbohydrazide

N'-acetyl-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carbohydrazide (PubChem CID 3511754) has the molecular formula C11H8N4O3S3 and a molecular weight of 340.41 g/mol. Its IUPAC name is N'-acetyl-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carbohydrazide.

Molecular Properties

Compound NameN'-acetyl-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carbohydrazide
PubChem CID3511754
Molecular FormulaC11H8N4O3S3
Molecular Weight340.41 g/mol
Exact Mass339.98
IUPAC NameN'-acetyl-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carbohydrazide
SMILESCC(=O)NNC(=O)c1sc(=S)n2c1[nH]c(=O)c1sccc12
InChIInChI=1S/C11H8N4O3S3/c1-4(16)13-14-10(18)7-8-12-9(17)6-5(2-3-20-6)15(8)11(19)21-7/h2-3H,1H3,(H,12,17)(H,13,16)(H,14,18)
InChIKeyYOAQPPCKVGIRFP-UHFFFAOYSA-N
XLogP1.41
TPSA95.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-Oxo-1-thioxo-4,5-dihydro[1,3]thiazolo[3,4-a]thieno[2,3-e]pyrimidine-3-carboxamide
CID 3511756
Thieno(3,2-d)pyrimidine-2,4(1H,3H)-dione
CID 7059273
2-mercapto-3-methylthieno[3,2-d]pyrimidin-4(3H)-one
CID 9115292
As-indacene-3-carboxylic acid, 5-oxo-1-thioxo-4,5-dihydro-2,6-dithia-4,8b-diaza-, (2-fluorophenyl)amide
CID 3511752
3-[2-(dimethylamino)ethyl]-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 16768103
5-{4-Oxo-2-sulfanylidene-1H,2H,3H,4H-thieno[3,2-D]pyrimidin-3-YL}pentanehydrazide
CID 4220415
2-thioxo-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one
CID 16768443
N-(4-fluorophenyl)-5-oxo-1-thioxo-4,5-dihydro-1H-thiazolo[3,4-a]thieno[2,3-e]pyrimidine-3-carboxamide
CID 3511749
3-{4-Oxo-2-sulfanylidene-1H,2H,3H,4H-thieno[3,2-D]pyrimidin-3-YL}propanehydrazide
CID 4361758
3-allyl-2-mercaptothieno[3,2-d]pyrimidin-4(3H)-one
CID 9115269
5-oxo-N-(prop-2-en-1-yl)-1-thioxo-4,5-dihydro[1,3]thiazolo[3,4-a]thieno[2,3-e]pyrimidine-3-carboxamide
CID 16000338
3-ethyl-2-mercaptothieno[3,2-d]pyrimidin-4(3H)-one
CID 3531601

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carbohydrazide?
The IUPAC name of N'-acetyl-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carbohydrazide (CID 3511754) is N'-acetyl-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carbohydrazide.
What is the SMILES notation for N'-acetyl-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carbohydrazide?
The canonical SMILES for N'-acetyl-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carbohydrazide is CC(=O)NNC(=O)c1sc(=S)n2c1[nH]c(=O)c1sccc12.
What is the InChIKey of N'-acetyl-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carbohydrazide?
The InChIKey is YOAQPPCKVGIRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O3S3/c1-4(16)13-14-10(18)7-8-12-9(17)6-5(2-3-20-6)15(8)11(19)21-7/h2-3H,1H3,(H,12,17)(H,13,16)(H,14,18).
What are the key properties of N'-acetyl-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carbohydrazide?
N'-acetyl-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carbohydrazide has a molecular weight of 340.41 g/mol, XLogP of 1.41, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carbohydrazide is sourced from PubChem (CID 3511754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).