N-[[2-[2-(4-bromophenyl)ethylamino]-1,3-benzothiazol-6-yl]carbamothioyl]benzamide

C23H19BrN4OS2 — CID 10414012

IUPACN-[[2-[2-(4-bromophenyl)ethylamino]-1,3-benzothiazol-6-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2nc(NCCc3ccc(Br)cc3)sc2c1)c1ccccc1
InChIInChI=1S/C23H19BrN4OS2/c24-17-8-6-15(7-9-17)12-13-25-23-27-19-11-10-18(14-20(19)31-23)26-22(30)28-21(29)16-4-2-1-3-5-16/h1-11,14H,12-13H2,(H,25,27)(H2,26,28,29,30)
InChIKeyLZQPFYDIWFMNAC-UHFFFAOYSA-N
MW511.47 g/mol
LogP5.84
Rot. Bonds6

About N-[[2-[2-(4-bromophenyl)ethylamino]-1,3-benzothiazol-6-yl]carbamothioyl]benzamide

N-[[2-[2-(4-bromophenyl)ethylamino]-1,3-benzothiazol-6-yl]carbamothioyl]benzamide (PubChem CID 10414012) has the molecular formula C23H19BrN4OS2 and a molecular weight of 511.47 g/mol. Its IUPAC name is N-[[2-[2-(4-bromophenyl)ethylamino]-1,3-benzothiazol-6-yl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[2-[2-(4-bromophenyl)ethylamino]-1,3-benzothiazol-6-yl]carbamothioyl]benzamide
PubChem CID10414012
Molecular FormulaC23H19BrN4OS2
Molecular Weight511.47 g/mol
Exact Mass510.02
IUPAC NameN-[[2-[2-(4-bromophenyl)ethylamino]-1,3-benzothiazol-6-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2nc(NCCc3ccc(Br)cc3)sc2c1)c1ccccc1
InChIInChI=1S/C23H19BrN4OS2/c24-17-8-6-15(7-9-17)12-13-25-23-27-19-11-10-18(14-20(19)31-23)26-22(30)28-21(29)16-4-2-1-3-5-16/h1-11,14H,12-13H2,(H,25,27)(H2,26,28,29,30)
InChIKeyLZQPFYDIWFMNAC-UHFFFAOYSA-N
XLogP5.84
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.47
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[[2-[2-(4-bromophenyl)ethylamino]-1,3-benzothiazol-6-yl]carbamothioyl]benzamide?
The IUPAC name of N-[[2-[2-(4-bromophenyl)ethylamino]-1,3-benzothiazol-6-yl]carbamothioyl]benzamide (CID 10414012) is N-[[2-[2-(4-bromophenyl)ethylamino]-1,3-benzothiazol-6-yl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[2-[2-(4-bromophenyl)ethylamino]-1,3-benzothiazol-6-yl]carbamothioyl]benzamide?
The canonical SMILES for N-[[2-[2-(4-bromophenyl)ethylamino]-1,3-benzothiazol-6-yl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc2nc(NCCc3ccc(Br)cc3)sc2c1)c1ccccc1.
What is the InChIKey of N-[[2-[2-(4-bromophenyl)ethylamino]-1,3-benzothiazol-6-yl]carbamothioyl]benzamide?
The InChIKey is LZQPFYDIWFMNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4OS2/c24-17-8-6-15(7-9-17)12-13-25-23-27-19-11-10-18(14-20(19)31-23)26-22(30)28-21(29)16-4-2-1-3-5-16/h1-11,14H,12-13H2,(H,25,27)(H2,26,28,29,30).
What are the key properties of N-[[2-[2-(4-bromophenyl)ethylamino]-1,3-benzothiazol-6-yl]carbamothioyl]benzamide?
N-[[2-[2-(4-bromophenyl)ethylamino]-1,3-benzothiazol-6-yl]carbamothioyl]benzamide has a molecular weight of 511.47 g/mol, XLogP of 5.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(4-bromophenyl)ethylamino]-1,3-benzothiazol-6-yl]carbamothioyl]benzamide is sourced from PubChem (CID 10414012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).