(1R)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene

C10H14N2S — CID 171786790

IUPAC(1R)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene
SMILESc1cc2c(s1)[C@H]1CNCCN1CC2
InChIInChI=1S/C10H14N2S/c1-4-12-5-3-11-7-9(12)10-8(1)2-6-13-10/h2,6,9,11H,1,3-5,7H2/t9-/m1/s1
InChIKeyGDYQHGUKSUFMKC-SECBINFHSA-N
MW194.30 g/mol
LogP1.25
Rot. Bonds

About (1R)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene

(1R)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene (PubChem CID 171786790) has the molecular formula C10H14N2S and a molecular weight of 194.30 g/mol. Its IUPAC name is (1R)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene.

Molecular Properties

Compound Name(1R)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene
PubChem CID171786790
Molecular FormulaC10H14N2S
Molecular Weight194.30 g/mol
Exact Mass194.09
IUPAC Name(1R)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene
SMILESc1cc2c(s1)[C@H]1CNCCN1CC2
InChIInChI=1S/C10H14N2S/c1-4-12-5-3-11-7-9(12)10-8(1)2-6-13-10/h2,6,9,11H,1,3-5,7H2/t9-/m1/s1
InChIKeyGDYQHGUKSUFMKC-SECBINFHSA-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)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene;hydrochloride
CID 171786787
(1S)-5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-diene
CID 97102708
5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-diene
CID 71777791
10-bromo-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline;hydrochloride
CID 121003869
1-methyl-2-(3-methylthiophen-2-yl)piperazine
CID 116963174
9-ethyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
CID 134420882
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
(11bS)-N-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
CID 118912039
(11bR)-9-[(5-ethylpyrimidin-2-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
CID 147981289
(7R)-4,5,6,7-tetrahydro-1-benzothiophen-7-amine
CID 92981428
(11bR)-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
CID 118912043
2-(4-methylthiophen-2-yl)-3,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-1-one;hydrochloride
CID 68710623

Frequently Asked Questions

What is the IUPAC name of (1R)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene?
The IUPAC name of (1R)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene (CID 171786790) is (1R)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene.
What is the SMILES notation for (1R)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene?
The canonical SMILES for (1R)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene is c1cc2c(s1)[C@H]1CNCCN1CC2.
What is the InChIKey of (1R)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene?
The InChIKey is GDYQHGUKSUFMKC-SECBINFHSA-N. The full InChI is InChI=1S/C10H14N2S/c1-4-12-5-3-11-7-9(12)10-8(1)2-6-13-10/h2,6,9,11H,1,3-5,7H2/t9-/m1/s1.
What are the key properties of (1R)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene?
(1R)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-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 (1R)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene is sourced from PubChem (CID 171786790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).