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

C22H16BrN3OS2 — CID 4012080

IUPACN-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2ccc(Br)cc2-c2nc3ccccc3s2)c1
InChIInChI=1S/C22H16BrN3OS2/c1-13-5-4-6-14(11-13)20(27)26-22(28)25-17-10-9-15(23)12-16(17)21-24-18-7-2-3-8-19(18)29-21/h2-12H,1H3,(H2,25,26,27,28)
InChIKeyNIWLZJWWQZFKMC-UHFFFAOYSA-N
MW482.43 g/mol
LogP6.16
Rot. Bonds3

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

N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-methylbenzamide (PubChem CID 4012080) has the molecular formula C22H16BrN3OS2 and a molecular weight of 482.43 g/mol. Its IUPAC name is N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-methylbenzamide
PubChem CID4012080
Molecular FormulaC22H16BrN3OS2
Molecular Weight482.43 g/mol
Exact Mass480.99
IUPAC NameN-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2ccc(Br)cc2-c2nc3ccccc3s2)c1
InChIInChI=1S/C22H16BrN3OS2/c1-13-5-4-6-14(11-13)20(27)26-22(28)25-17-10-9-15(23)12-16(17)21-24-18-7-2-3-8-19(18)29-21/h2-12H,1H3,(H2,25,26,27,28)
InChIKeyNIWLZJWWQZFKMC-UHFFFAOYSA-N
XLogP6.16
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.43
LogP ≤ 56.16
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]-3,4-dimethoxybenzamide
CID 3298136
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]naphthalene-1-carboxamide
CID 4302130
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-chlorobenzamide
CID 4684584
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-4-propoxybenzamide
CID 3379093
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 3290495
N-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-methoxybenzamide
CID 22782986
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 4296937
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 3949005
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
CID 4503334
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 3907645

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-methylbenzamide?
The IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-methylbenzamide (CID 4012080) is N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-methylbenzamide.
What is the SMILES notation for N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-methylbenzamide?
The canonical SMILES for N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-methylbenzamide is Cc1cccc(C(=O)NC(=S)Nc2ccc(Br)cc2-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-methylbenzamide?
The InChIKey is NIWLZJWWQZFKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3OS2/c1-13-5-4-6-14(11-13)20(27)26-22(28)25-17-10-9-15(23)12-16(17)21-24-18-7-2-3-8-19(18)29-21/h2-12H,1H3,(H2,25,26,27,28).
What are the key properties of N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-methylbenzamide?
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-methylbenzamide has a molecular weight of 482.43 g/mol, XLogP of 6.16, 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]-3-methylbenzamide is sourced from PubChem (CID 4012080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).