N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]naphthalene-1-carboxamide

C25H16BrN3OS2 — CID 4302130

IUPACN-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1-c1nc2ccccc2s1)c1cccc2ccccc12
InChIInChI=1S/C25H16BrN3OS2/c26-16-12-13-20(19(14-16)24-27-21-10-3-4-11-22(21)32-24)28-25(31)29-23(30)18-9-5-7-15-6-1-2-8-17(15)18/h1-14H,(H2,28,29,30,31)
InChIKeyOIKIEGACKYOAPA-UHFFFAOYSA-N
MW518.46 g/mol
LogP7.01
Rot. Bonds3

About N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]naphthalene-1-carboxamide

N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 4302130) has the molecular formula C25H16BrN3OS2 and a molecular weight of 518.46 g/mol. Its IUPAC name is N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]naphthalene-1-carboxamide
PubChem CID4302130
Molecular FormulaC25H16BrN3OS2
Molecular Weight518.46 g/mol
Exact Mass516.99
IUPAC NameN-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1-c1nc2ccccc2s1)c1cccc2ccccc12
InChIInChI=1S/C25H16BrN3OS2/c26-16-12-13-20(19(14-16)24-27-21-10-3-4-11-22(21)32-24)28-25(31)29-23(30)18-9-5-7-15-6-1-2-8-17(15)18/h1-14H,(H2,28,29,30,31)
InChIKeyOIKIEGACKYOAPA-UHFFFAOYSA-N
XLogP7.01
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide
CID 4684584
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 4311493
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 3991064
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-methylbenzamide
CID 4012080
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 4296937
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
CID 4503334
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 2235183
N-(1,3-benzothiazol-2-ylcarbamothioyl)naphthalene-1-carboxamide
CID 3442954
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 3298136
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 3907645
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-4-propoxybenzamide
CID 3379093
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-methylbenzamide
CID 3897412

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]naphthalene-1-carboxamide (CID 4302130) is N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]naphthalene-1-carboxamide is O=C(NC(=S)Nc1ccc(Br)cc1-c1nc2ccccc2s1)c1cccc2ccccc12.
What is the InChIKey of N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is OIKIEGACKYOAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrN3OS2/c26-16-12-13-20(19(14-16)24-27-21-10-3-4-11-22(21)32-24)28-25(31)29-23(30)18-9-5-7-15-6-1-2-8-17(15)18/h1-14H,(H2,28,29,30,31).
What are the key properties of N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]naphthalene-1-carboxamide?
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 518.46 g/mol, XLogP of 7.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 4302130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).