4-(2-bromophenyl)-N,N-diethyl-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide

C19H18BrN5OS — CID 19581239

IUPAC4-(2-bromophenyl)-N,N-diethyl-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
SMILESCCN(CC)C(=O)c1sc2ncn3nc(-c4ccccc4Br)nc3c2c1C
InChIInChI=1S/C19H18BrN5OS/c1-4-24(5-2)19(26)15-11(3)14-17-22-16(12-8-6-7-9-13(12)20)23-25(17)10-21-18(14)27-15/h6-10H,4-5H2,1-3H3
InChIKeySRZPWUWKKGIIQM-UHFFFAOYSA-N
MW444.36 g/mol
LogP4.56
Rot. Bonds4

About 4-(2-bromophenyl)-N,N-diethyl-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide

4-(2-bromophenyl)-N,N-diethyl-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide (PubChem CID 19581239) has the molecular formula C19H18BrN5OS and a molecular weight of 444.36 g/mol. Its IUPAC name is 4-(2-bromophenyl)-N,N-diethyl-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide.

Molecular Properties

Compound Name4-(2-bromophenyl)-N,N-diethyl-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
PubChem CID19581239
Molecular FormulaC19H18BrN5OS
Molecular Weight444.36 g/mol
Exact Mass443.04
IUPAC Name4-(2-bromophenyl)-N,N-diethyl-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
SMILESCCN(CC)C(=O)c1sc2ncn3nc(-c4ccccc4Br)nc3c2c1C
InChIInChI=1S/C19H18BrN5OS/c1-4-24(5-2)19(26)15-11(3)14-17-22-16(12-8-6-7-9-13(12)20)23-25(17)10-21-18(14)27-15/h6-10H,4-5H2,1-3H3
InChIKeySRZPWUWKKGIIQM-UHFFFAOYSA-N
XLogP4.56
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(2-bromophenyl)-N,N-diethyl-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-N,N-diethyl-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?
The IUPAC name of 4-(2-bromophenyl)-N,N-diethyl-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide (CID 19581239) is 4-(2-bromophenyl)-N,N-diethyl-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide.
What is the SMILES notation for 4-(2-bromophenyl)-N,N-diethyl-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?
The canonical SMILES for 4-(2-bromophenyl)-N,N-diethyl-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide is CCN(CC)C(=O)c1sc2ncn3nc(-c4ccccc4Br)nc3c2c1C.
What is the InChIKey of 4-(2-bromophenyl)-N,N-diethyl-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?
The InChIKey is SRZPWUWKKGIIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5OS/c1-4-24(5-2)19(26)15-11(3)14-17-22-16(12-8-6-7-9-13(12)20)23-25(17)10-21-18(14)27-15/h6-10H,4-5H2,1-3H3.
What are the key properties of 4-(2-bromophenyl)-N,N-diethyl-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?
4-(2-bromophenyl)-N,N-diethyl-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide has a molecular weight of 444.36 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-N,N-diethyl-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide is sourced from PubChem (CID 19581239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).