12-(4-bromophenyl)-14-methyl-17-thia-3,7,9,15-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,9,11,13,15-pentaene-8-thione

C19H15BrN4S2 — CID 135535270

IUPAC12-(4-bromophenyl)-14-methyl-17-thia-3,7,9,15-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,9,11,13,15-pentaene-8-thione
SMILESCc1cc(-c2ccc(Br)cc2)c2c(n1)sc1c3n(c(=S)nc12)CCCN3
InChIInChI=1S/C19H15BrN4S2/c1-10-9-13(11-3-5-12(20)6-4-11)14-15-16(26-18(14)22-10)17-21-7-2-8-24(17)19(25)23-15/h3-6,9,21H,2,7-8H2,1H3
InChIKeyASZRCXGCPQXCAH-UHFFFAOYSA-N
MW443.40 g/mol
LogP5.93
Rot. Bonds1

About 12-(4-bromophenyl)-14-methyl-17-thia-3,7,9,15-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,9,11,13,15-pentaene-8-thione

12-(4-bromophenyl)-14-methyl-17-thia-3,7,9,15-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,9,11,13,15-pentaene-8-thione (PubChem CID 135535270) has the molecular formula C19H15BrN4S2 and a molecular weight of 443.40 g/mol. Its IUPAC name is 12-(4-bromophenyl)-14-methyl-17-thia-3,7,9,15-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,9,11,13,15-pentaene-8-thione.

Molecular Properties

Compound Name12-(4-bromophenyl)-14-methyl-17-thia-3,7,9,15-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,9,11,13,15-pentaene-8-thione
PubChem CID135535270
Molecular FormulaC19H15BrN4S2
Molecular Weight443.40 g/mol
Exact Mass441.99
IUPAC Name12-(4-bromophenyl)-14-methyl-17-thia-3,7,9,15-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,9,11,13,15-pentaene-8-thione
SMILESCc1cc(-c2ccc(Br)cc2)c2c(n1)sc1c3n(c(=S)nc12)CCCN3
InChIInChI=1S/C19H15BrN4S2/c1-10-9-13(11-3-5-12(20)6-4-11)14-15-16(26-18(14)22-10)17-21-7-2-8-24(17)19(25)23-15/h3-6,9,21H,2,7-8H2,1H3
InChIKeyASZRCXGCPQXCAH-UHFFFAOYSA-N
XLogP5.93
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.40
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 12-(4-bromophenyl)-14-methyl-17-thia-3,7,9,15-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,9,11,13,15-pentaene-8-thione with MolForge

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Related Compounds

11-(4-bromophenyl)-13-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10,12,14-pentaen-7-one
CID 135454104
13-(4-bromophenyl)-11-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11,13-pentaene-7-thione
CID 135482360
propan-2-yl 4-(4-bromophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylate
CID 10028926
13-(4-chlorophenyl)-6-methoxy-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carboxylic acid;dihydrate
CID 110193554
11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine
CID 13297345
3-amino-4-(4-bromophenyl)-N,N-diethyl-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 14510427
4-(4-bromophenyl)-N,N-diethyl-6-methyl-3-(morpholin-4-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxamide
CID 110193624
4-(4-chlorophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine
CID 110193590
4-(4-bromophenyl)-3-[[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]amino]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid
CID 10411997
4-amino-6-(4-bromophenyl)-11,13-diphenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carbonitrile
CID 3111144
9-bromo-N-ethyl-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine
CID 169074657
3,6-dimethyl-4-phenyl-[1,2]thiazolo[5,4-b]pyridine
CID 129096994

Frequently Asked Questions

What is the IUPAC name of 12-(4-bromophenyl)-14-methyl-17-thia-3,7,9,15-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,9,11,13,15-pentaene-8-thione?
The IUPAC name of 12-(4-bromophenyl)-14-methyl-17-thia-3,7,9,15-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,9,11,13,15-pentaene-8-thione (CID 135535270) is 12-(4-bromophenyl)-14-methyl-17-thia-3,7,9,15-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,9,11,13,15-pentaene-8-thione.
What is the SMILES notation for 12-(4-bromophenyl)-14-methyl-17-thia-3,7,9,15-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,9,11,13,15-pentaene-8-thione?
The canonical SMILES for 12-(4-bromophenyl)-14-methyl-17-thia-3,7,9,15-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,9,11,13,15-pentaene-8-thione is Cc1cc(-c2ccc(Br)cc2)c2c(n1)sc1c3n(c(=S)nc12)CCCN3.
What is the InChIKey of 12-(4-bromophenyl)-14-methyl-17-thia-3,7,9,15-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,9,11,13,15-pentaene-8-thione?
The InChIKey is ASZRCXGCPQXCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4S2/c1-10-9-13(11-3-5-12(20)6-4-11)14-15-16(26-18(14)22-10)17-21-7-2-8-24(17)19(25)23-15/h3-6,9,21H,2,7-8H2,1H3.
What are the key properties of 12-(4-bromophenyl)-14-methyl-17-thia-3,7,9,15-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,9,11,13,15-pentaene-8-thione?
12-(4-bromophenyl)-14-methyl-17-thia-3,7,9,15-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,9,11,13,15-pentaene-8-thione has a molecular weight of 443.40 g/mol, XLogP of 5.93, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-bromophenyl)-14-methyl-17-thia-3,7,9,15-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,9,11,13,15-pentaene-8-thione is sourced from PubChem (CID 135535270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).