12-[(3-bromophenyl)methylsulfanyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one

C17H17BrN4OS2 — CID 75546846

IUPAC12-[(3-bromophenyl)methylsulfanyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one
SMILESCCCN1C(=O)c2sccc2N2C(SCc3cccc(Br)c3)=NNC12
InChIInChI=1S/C17H17BrN4OS2/c1-2-7-21-15(23)14-13(6-8-24-14)22-16(21)19-20-17(22)25-10-11-4-3-5-12(18)9-11/h3-6,8-9,16,19H,2,7,10H2,1H3
InChIKeyIVFHOCKPQJSUAH-UHFFFAOYSA-N
MW437.39 g/mol
LogP4.27
Rot. Bonds4

About 12-[(3-bromophenyl)methylsulfanyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one

12-[(3-bromophenyl)methylsulfanyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one (PubChem CID 75546846) has the molecular formula C17H17BrN4OS2 and a molecular weight of 437.39 g/mol. Its IUPAC name is 12-[(3-bromophenyl)methylsulfanyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one.

Molecular Properties

Compound Name12-[(3-bromophenyl)methylsulfanyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one
PubChem CID75546846
Molecular FormulaC17H17BrN4OS2
Molecular Weight437.39 g/mol
Exact Mass436.00
IUPAC Name12-[(3-bromophenyl)methylsulfanyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one
SMILESCCCN1C(=O)c2sccc2N2C(SCc3cccc(Br)c3)=NNC12
InChIInChI=1S/C17H17BrN4OS2/c1-2-7-21-15(23)14-13(6-8-24-14)22-16(21)19-20-17(22)25-10-11-4-3-5-12(18)9-11/h3-6,8-9,16,19H,2,7,10H2,1H3
InChIKeyIVFHOCKPQJSUAH-UHFFFAOYSA-N
XLogP4.27
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-[(3-bromophenyl)methylsulfanyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one with MolForge

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Related Compounds

8-butyl-12-[(3-methoxyphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one
CID 75546887
2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 75549313
1-[(3-chlorophenyl)methylsulfanyl]-7-fluoro-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 75547331
2-[(3-bromophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575625
7-chloro-1-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 75547327
2-[(3-bromophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole
CID 28563619
3-[(3-bromophenyl)methylsulfanyl]-5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19718984
N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 75188027
2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 53490227
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 889614
1-bromo-3-[(4-chlorophenyl)sulfanylmethyl]benzene
CID 60625566
3-[(3-bromophenyl)methylsulfanyl]-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19723101

Frequently Asked Questions

What is the IUPAC name of 12-[(3-bromophenyl)methylsulfanyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one?
The IUPAC name of 12-[(3-bromophenyl)methylsulfanyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one (CID 75546846) is 12-[(3-bromophenyl)methylsulfanyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one.
What is the SMILES notation for 12-[(3-bromophenyl)methylsulfanyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one?
The canonical SMILES for 12-[(3-bromophenyl)methylsulfanyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one is CCCN1C(=O)c2sccc2N2C(SCc3cccc(Br)c3)=NNC12.
What is the InChIKey of 12-[(3-bromophenyl)methylsulfanyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one?
The InChIKey is IVFHOCKPQJSUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4OS2/c1-2-7-21-15(23)14-13(6-8-24-14)22-16(21)19-20-17(22)25-10-11-4-3-5-12(18)9-11/h3-6,8-9,16,19H,2,7,10H2,1H3.
What are the key properties of 12-[(3-bromophenyl)methylsulfanyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one?
12-[(3-bromophenyl)methylsulfanyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one has a molecular weight of 437.39 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3-bromophenyl)methylsulfanyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one is sourced from PubChem (CID 75546846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).