CID 159884033

C24H32BBrN5O4S3 — CID 159884033

IUPAC—
SMILESCCCCn1c(=O)c2c(C)c(Br)sc2n(C)c1=O.CCCCn1c(=O)c2c(C)csc2n(C)c1=O.[B]=NS
InChIInChI=1S/C12H15BrN2O2S.C12H16N2O2S.BHNS/c1-4-5-6-15-10(16)8-7(2)9(13)18-11(8)14(3)12(15)17;1-4-5-6-14-10(15)9-8(2)7-17-11(9)13(3)12(14)16;1-2-3/h4-6H2,1-3H3;7H,4-6H2,1-3H3;3H
InChIKeyXWRNGZMSBNXXOH-UHFFFAOYSA-N
MW641.47 g/mol
LogP4.69
Rot. Bonds6

About CID 159884033

CID 159884033 (PubChem CID 159884033) has the molecular formula C24H32BBrN5O4S3 and a molecular weight of 641.47 g/mol.

Molecular Properties

Compound NameCID 159884033
PubChem CID159884033
Molecular FormulaC24H32BBrN5O4S3
Molecular Weight641.47 g/mol
Exact Mass640.09
IUPAC Name—
SMILESCCCCn1c(=O)c2c(C)c(Br)sc2n(C)c1=O.CCCCn1c(=O)c2c(C)csc2n(C)c1=O.[B]=NS
InChIInChI=1S/C12H15BrN2O2S.C12H16N2O2S.BHNS/c1-4-5-6-15-10(16)8-7(2)9(13)18-11(8)14(3)12(15)17;1-4-5-6-14-10(15)9-8(2)7-17-11(9)13(3)12(14)16;1-2-3/h4-6H2,1-3H3;7H,4-6H2,1-3H3;3H
InChIKeyXWRNGZMSBNXXOH-UHFFFAOYSA-N
XLogP4.69
TPSA100.36 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159884033?
The IUPAC name of CID 159884033 (CID 159884033) is not available.
What is the SMILES notation for CID 159884033?
The canonical SMILES for CID 159884033 is CCCCn1c(=O)c2c(C)c(Br)sc2n(C)c1=O.CCCCn1c(=O)c2c(C)csc2n(C)c1=O.[B]=NS.
What is the InChIKey of CID 159884033?
The InChIKey is XWRNGZMSBNXXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S.C12H16N2O2S.BHNS/c1-4-5-6-15-10(16)8-7(2)9(13)18-11(8)14(3)12(15)17;1-4-5-6-14-10(15)9-8(2)7-17-11(9)13(3)12(14)16;1-2-3/h4-6H2,1-3H3;7H,4-6H2,1-3H3;3H.
What are the key properties of CID 159884033?
CID 159884033 has a molecular weight of 641.47 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159884033 is sourced from PubChem (CID 159884033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).