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

C13H10BrN3S2 — CID 61025316

IUPAC10-(5-bromothiophen-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESNc1nc(-c2ccc(Br)s2)nc2sc3c(c12)CCC3
InChIInChI=1S/C13H10BrN3S2/c14-9-5-4-8(18-9)12-16-11(15)10-6-2-1-3-7(6)19-13(10)17-12/h4-5H,1-3H2,(H2,15,16,17)
InChIKeyKKFRHBCBSVRQGW-UHFFFAOYSA-N
MW352.28 g/mol
LogP4.25
Rot. Bonds1

About 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

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 (PubChem CID 61025316) has the molecular formula C13H10BrN3S2 and a molecular weight of 352.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(5-bromothiophen-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID61025316
Molecular FormulaC13H10BrN3S2
Molecular Weight352.28 g/mol
Exact Mass350.95
IUPAC Name10-(5-bromothiophen-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESNc1nc(-c2ccc(Br)s2)nc2sc3c(c12)CCC3
InChIInChI=1S/C13H10BrN3S2/c14-9-5-4-8(18-9)12-16-11(15)10-6-2-1-3-7(6)19-13(10)17-12/h4-5H,1-3H2,(H2,15,16,17)
InChIKeyKKFRHBCBSVRQGW-UHFFFAOYSA-N
XLogP4.25
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 13289819
2-(3-methylimidazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82887290
2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55038211
10-[(2,4-dimethylphenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 697187
(10-thiophen-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)hydrazine
CID 62250836
12-chloro-10-thiophen-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 2526639
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
2-N-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine
CID 15644255
2-(5-bromothiophen-2-yl)-5,6-dimethylpyrimidin-4-amine
CID 62203363

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc(-c2ccc(Br)s2)nc2sc3c(c12)CCC3.
What is the InChIKey of 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?
The InChIKey is KKFRHBCBSVRQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3S2/c14-9-5-4-8(18-9)12-16-11(15)10-6-2-1-3-7(6)19-13(10)17-12/h4-5H,1-3H2,(H2,15,16,17).
What are the key properties of 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?
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 has a molecular weight of 352.28 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 61025316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).