5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-diene

C10H14N2S — CID 71777791

IUPAC5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-diene
SMILESc1cc2c(s1)CCN1CCNCC21
InChIInChI=1S/C10H14N2S/c1-4-12-5-3-11-7-9(12)8-2-6-13-10(1)8/h2,6,9,11H,1,3-5,7H2
InChIKeyNLRRDRKYIZDCSD-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.25
Rot. Bonds

About 5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-diene

5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-diene (PubChem CID 71777791) has the molecular formula C10H14N2S and a molecular weight of 194.30 g/mol. Its IUPAC name is 5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-diene.

Molecular Properties

Compound Name5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-diene
PubChem CID71777791
Molecular FormulaC10H14N2S
Molecular Weight194.30 g/mol
Exact Mass194.09
IUPAC Name5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-diene
SMILESc1cc2c(s1)CCN1CCNCC21
InChIInChI=1S/C10H14N2S/c1-4-12-5-3-11-7-9(12)8-2-6-13-10(1)8/h2,6,9,11H,1,3-5,7H2
InChIKeyNLRRDRKYIZDCSD-UHFFFAOYSA-N
XLogP1.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-diene
CID 97102708
(1R)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene
CID 171786790
(1S)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene;hydrochloride
CID 171786787
10-bromo-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline;hydrochloride
CID 121003869
9-ethyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
CID 134420882
3-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine
CID 64953584
7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
CID 13457898
1-methyl-2-(3-methylthiophen-2-yl)piperazine
CID 116963174
(4R)-5-tert-butyl-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 155312390
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrolidin-3-amine
CID 62840592
5-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 103983111
1-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-3-(4-methylphenyl)propan-2-one
CID 146740295

Frequently Asked Questions

What is the IUPAC name of 5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-diene?
The IUPAC name of 5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-diene (CID 71777791) is 5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-diene.
What is the SMILES notation for 5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-diene?
The canonical SMILES for 5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-diene is c1cc2c(s1)CCN1CCNCC21.
What is the InChIKey of 5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-diene?
The InChIKey is NLRRDRKYIZDCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S/c1-4-12-5-3-11-7-9(12)8-2-6-13-10(1)8/h2,6,9,11H,1,3-5,7H2.
What are the key properties of 5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-diene?
5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-diene has a molecular weight of 194.30 g/mol, XLogP of 1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-diene is sourced from PubChem (CID 71777791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).