12-[(5-bromo-3-pyridinyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene

C15H12BrN3S2 — CID 39530247

IUPAC12-[(5-bromo-3-pyridinyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
SMILESBrc1cncc(CSc2ncnc3sc4c(c23)CCC4)c1
InChIInChI=1S/C15H12BrN3S2/c16-10-4-9(5-17-6-10)7-20-14-13-11-2-1-3-12(11)21-15(13)19-8-18-14/h4-6,8H,1-3,7H2
InChIKeyUBQPCFCYJNDKBC-UHFFFAOYSA-N
MW378.32 g/mol
LogP4.63
Rot. Bonds3

About 12-[(5-bromo-3-pyridinyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene

12-[(5-bromo-3-pyridinyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene (PubChem CID 39530247) has the molecular formula C15H12BrN3S2 and a molecular weight of 378.32 g/mol. Its IUPAC name is 12-[(5-bromo-3-pyridinyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene.

Molecular Properties

Compound Name12-[(5-bromo-3-pyridinyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
PubChem CID39530247
Molecular FormulaC15H12BrN3S2
Molecular Weight378.32 g/mol
Exact Mass376.97
IUPAC Name12-[(5-bromo-3-pyridinyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
SMILESBrc1cncc(CSc2ncnc3sc4c(c23)CCC4)c1
InChIInChI=1S/C15H12BrN3S2/c16-10-4-9(5-17-6-10)7-20-14-13-11-2-1-3-12(11)21-15(13)19-8-18-14/h4-6,8H,1-3,7H2
InChIKeyUBQPCFCYJNDKBC-UHFFFAOYSA-N
XLogP4.63
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-[(5-bromo-3-pyridinyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene with MolForge

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Related Compounds

4-[(5-fluoro-3-pyridinyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 86795827
4-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 731473
12-[(3-phenoxyphenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 2439047
12-(1H-indazol-6-ylmethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 167891205
N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)benzamide
CID 78763378
3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanoic acid
CID 35477207
12-[(1-methylimidazol-4-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 126825967
4-[(2,6-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 3137188
2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)benzonitrile
CID 8577595
3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanoic acid
CID 793585
4-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 44636113
4-(cyclohexylmethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 866036

Frequently Asked Questions

What is the IUPAC name of 12-[(5-bromo-3-pyridinyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The IUPAC name of 12-[(5-bromo-3-pyridinyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene (CID 39530247) is 12-[(5-bromo-3-pyridinyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene.
What is the SMILES notation for 12-[(5-bromo-3-pyridinyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The canonical SMILES for 12-[(5-bromo-3-pyridinyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene is Brc1cncc(CSc2ncnc3sc4c(c23)CCC4)c1.
What is the InChIKey of 12-[(5-bromo-3-pyridinyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The InChIKey is UBQPCFCYJNDKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3S2/c16-10-4-9(5-17-6-10)7-20-14-13-11-2-1-3-12(11)21-15(13)19-8-18-14/h4-6,8H,1-3,7H2.
What are the key properties of 12-[(5-bromo-3-pyridinyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
12-[(5-bromo-3-pyridinyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene has a molecular weight of 378.32 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(5-bromo-3-pyridinyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene is sourced from PubChem (CID 39530247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).