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

C10H15ClN2S — CID 171786787

IUPAC(1S)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene;hydrochloride
SMILESCl.c1cc2c(s1)[C@@H]1CNCCN1CC2
InChIInChI=1S/C10H14N2S.ClH/c1-4-12-5-3-11-7-9(12)10-8(1)2-6-13-10;/h2,6,9,11H,1,3-5,7H2;1H/t9-;/m0./s1
InChIKeyVQHAAXYCDANXQC-FVGYRXGTSA-N
MW230.76 g/mol
LogP1.67
Rot. Bonds

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

(1S)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene;hydrochloride (PubChem CID 171786787) has the molecular formula C10H15ClN2S and a molecular weight of 230.76 g/mol. Its IUPAC name is (1S)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene;hydrochloride.

Molecular Properties

Compound Name(1S)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene;hydrochloride
PubChem CID171786787
Molecular FormulaC10H15ClN2S
Molecular Weight230.76 g/mol
Exact Mass230.06
IUPAC Name(1S)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene;hydrochloride
SMILESCl.c1cc2c(s1)[C@@H]1CNCCN1CC2
InChIInChI=1S/C10H14N2S.ClH/c1-4-12-5-3-11-7-9(12)10-8(1)2-6-13-10;/h2,6,9,11H,1,3-5,7H2;1H/t9-;/m0./s1
InChIKeyVQHAAXYCDANXQC-FVGYRXGTSA-N
XLogP1.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.76
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene;hydrochloride with MolForge

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Related Compounds

(1R)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene
CID 171786790
(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
2-(4-methylthiophen-2-yl)-3,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-1-one;hydrochloride
CID 68710623
N-(6-chloro-3-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide;hydrochloride
CID 140788036
1-(2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl)-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride
CID 129137388
1-(1-benzothiophen-4-yl)-2-methylpiperazine;dihydrochloride
CID 57482543

Frequently Asked Questions

What is the IUPAC name of (1S)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene;hydrochloride?
The IUPAC name of (1S)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene;hydrochloride (CID 171786787) is (1S)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene;hydrochloride.
What is the SMILES notation for (1S)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene;hydrochloride?
The canonical SMILES for (1S)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene;hydrochloride is Cl.c1cc2c(s1)[C@@H]1CNCCN1CC2.
What is the InChIKey of (1S)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene;hydrochloride?
The InChIKey is VQHAAXYCDANXQC-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H14N2S.ClH/c1-4-12-5-3-11-7-9(12)10-8(1)2-6-13-10;/h2,6,9,11H,1,3-5,7H2;1H/t9-;/m0./s1.
What are the key properties of (1S)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene;hydrochloride?
(1S)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene;hydrochloride has a molecular weight of 230.76 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene;hydrochloride is sourced from PubChem (CID 171786787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).