10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C9H8ClN3S — CID 13289819

IUPAC10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESNc1nc(Cl)nc2sc3c(c12)CCC3
InChIInChI=1S/C9H8ClN3S/c10-9-12-7(11)6-4-2-1-3-5(4)14-8(6)13-9/h1-3H2,(H2,11,12,13)
InChIKeyGPLMNLWICQSAGF-UHFFFAOYSA-N
MW225.70 g/mol
LogP2.42
Rot. Bonds

About 10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 13289819) has the molecular formula C9H8ClN3S and a molecular weight of 225.70 g/mol. Its IUPAC name is 10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound Name10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID13289819
Molecular FormulaC9H8ClN3S
Molecular Weight225.70 g/mol
Exact Mass225.01
IUPAC Name10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESNc1nc(Cl)nc2sc3c(c12)CCC3
InChIInChI=1S/C9H8ClN3S/c10-9-12-7(11)6-4-2-1-3-5(4)14-8(6)13-9/h1-3H2,(H2,11,12,13)
InChIKeyGPLMNLWICQSAGF-UHFFFAOYSA-N
XLogP2.42
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

10-chloro-12-pyrrolidin-1-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 82065723
12-(azepan-1-yl)-10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 93213889
10-chloro-12-piperidin-1-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 82065738
2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55038211
10-(5-bromothiophen-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 61025316
2-chloro-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 82065569
4-(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,6-dimethylmorpholine
CID 82065571
10-thiophen-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 61025250
2-chloro-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066236
10-(1-methoxy-2-methylpropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 116728388
10-(3-ethoxypentan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 116775387
10-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 61026330

Frequently Asked Questions

What is the IUPAC name of 10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of 10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 13289819) is 10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for 10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for 10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is Nc1nc(Cl)nc2sc3c(c12)CCC3.
What is the InChIKey of 10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is GPLMNLWICQSAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S/c10-9-12-7(11)6-4-2-1-3-5(4)14-8(6)13-9/h1-3H2,(H2,11,12,13).
What are the key properties of 10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 225.70 g/mol, XLogP of 2.42, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 13289819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).