N'-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)benzohydrazide

C17H16N4OS2 — CID 3776003

IUPACN'-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)benzohydrazide
SMILESCSc1nc(NNC(=O)c2ccccc2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C17H16N4OS2/c1-23-17-18-14(20-21-15(22)10-6-3-2-4-7-10)13-11-8-5-9-12(11)24-16(13)19-17/h2-4,6-7H,5,8-9H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyGGKZPKGOHRDWFL-UHFFFAOYSA-N
MW356.48 g/mol
LogP3.66
Rot. Bonds4

About N'-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)benzohydrazide

N'-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)benzohydrazide (PubChem CID 3776003) has the molecular formula C17H16N4OS2 and a molecular weight of 356.48 g/mol. Its IUPAC name is N'-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)benzohydrazide.

Molecular Properties

Compound NameN'-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)benzohydrazide
PubChem CID3776003
Molecular FormulaC17H16N4OS2
Molecular Weight356.48 g/mol
Exact Mass356.08
IUPAC NameN'-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)benzohydrazide
SMILESCSc1nc(NNC(=O)c2ccccc2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C17H16N4OS2/c1-23-17-18-14(20-21-15(22)10-6-3-2-4-7-10)13-11-8-5-9-12(11)24-16(13)19-17/h2-4,6-7H,5,8-9H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyGGKZPKGOHRDWFL-UHFFFAOYSA-N
XLogP3.66
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)benzohydrazide with MolForge

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Related Compounds

N-(2,2-diphenylethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 16639594
N'-[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]benzohydrazide
CID 1130123
N'-[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzohydrazide
CID 1212200
N-[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide
CID 3206605
N-ethyl-2-[(2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-N-phenylbenzenesulfonamide
CID 110659950
N'-[2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]benzohydrazide
CID 3325043
4-butoxy-N'-[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzohydrazide
CID 41075492
4-amino-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide
CID 10569093
2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylsulfanylbutanoic acid
CID 91966024
11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1357432
(2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine
CID 3750738
(7-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)urea
CID 23986941

Frequently Asked Questions

What is the IUPAC name of N'-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)benzohydrazide?
The IUPAC name of N'-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)benzohydrazide (CID 3776003) is N'-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)benzohydrazide.
What is the SMILES notation for N'-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)benzohydrazide?
The canonical SMILES for N'-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)benzohydrazide is CSc1nc(NNC(=O)c2ccccc2)c2c3c(sc2n1)CCC3.
What is the InChIKey of N'-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)benzohydrazide?
The InChIKey is GGKZPKGOHRDWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS2/c1-23-17-18-14(20-21-15(22)10-6-3-2-4-7-10)13-11-8-5-9-12(11)24-16(13)19-17/h2-4,6-7H,5,8-9H2,1H3,(H,21,22)(H,18,19,20).
What are the key properties of N'-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)benzohydrazide?
N'-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)benzohydrazide has a molecular weight of 356.48 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)benzohydrazide is sourced from PubChem (CID 3776003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).