4-(3-bromophenyl)-8-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione

C19H17BrN2OS — CID 2738057

IUPAC4-(3-bromophenyl)-8-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
SMILESCOc1ccc2c(c1)CCC1=C2NC(=S)NC1c1cccc(Br)c1
InChIInChI=1S/C19H17BrN2OS/c1-23-14-6-8-15-11(10-14)5-7-16-17(21-19(24)22-18(15)16)12-3-2-4-13(20)9-12/h2-4,6,8-10,17H,5,7H2,1H3,(H2,21,22,24)
InChIKeyMQBXMEANDOJMAL-UHFFFAOYSA-N
MW401.33 g/mol
LogP4.33
Rot. Bonds2

About 4-(3-bromophenyl)-8-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione

4-(3-bromophenyl)-8-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione (PubChem CID 2738057) has the molecular formula C19H17BrN2OS and a molecular weight of 401.33 g/mol. Its IUPAC name is 4-(3-bromophenyl)-8-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione.

Molecular Properties

Compound Name4-(3-bromophenyl)-8-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
PubChem CID2738057
Molecular FormulaC19H17BrN2OS
Molecular Weight401.33 g/mol
Exact Mass400.02
IUPAC Name4-(3-bromophenyl)-8-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
SMILESCOc1ccc2c(c1)CCC1=C2NC(=S)NC1c1cccc(Br)c1
InChIInChI=1S/C19H17BrN2OS/c1-23-14-6-8-15-11(10-14)5-7-16-17(21-19(24)22-18(15)16)12-3-2-4-13(20)9-12/h2-4,6,8-10,17H,5,7H2,1H3,(H2,21,22,24)
InChIKeyMQBXMEANDOJMAL-UHFFFAOYSA-N
XLogP4.33
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-8-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The IUPAC name of 4-(3-bromophenyl)-8-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione (CID 2738057) is 4-(3-bromophenyl)-8-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione.
What is the SMILES notation for 4-(3-bromophenyl)-8-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The canonical SMILES for 4-(3-bromophenyl)-8-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione is COc1ccc2c(c1)CCC1=C2NC(=S)NC1c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)-8-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The InChIKey is MQBXMEANDOJMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2OS/c1-23-14-6-8-15-11(10-14)5-7-16-17(21-19(24)22-18(15)16)12-3-2-4-13(20)9-12/h2-4,6,8-10,17H,5,7H2,1H3,(H2,21,22,24).
What are the key properties of 4-(3-bromophenyl)-8-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
4-(3-bromophenyl)-8-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione has a molecular weight of 401.33 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-8-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione is sourced from PubChem (CID 2738057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).