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

C22H16IN3OS2 — CID 3897412

IUPACN-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(I)cc1-c1nc2ccccc2s1
InChIInChI=1S/C22H16IN3OS2/c1-13-6-2-3-7-15(13)20(27)26-22(28)25-17-11-10-14(23)12-16(17)21-24-18-8-4-5-9-19(18)29-21/h2-12H,1H3,(H2,25,26,27,28)
InChIKeyUTGTZKJIYPEFHA-UHFFFAOYSA-N
MW529.43 g/mol
LogP6.00
Rot. Bonds3

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

N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-methylbenzamide (PubChem CID 3897412) has the molecular formula C22H16IN3OS2 and a molecular weight of 529.43 g/mol. Its IUPAC name is N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-methylbenzamide
PubChem CID3897412
Molecular FormulaC22H16IN3OS2
Molecular Weight529.43 g/mol
Exact Mass528.98
IUPAC NameN-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(I)cc1-c1nc2ccccc2s1
InChIInChI=1S/C22H16IN3OS2/c1-13-6-2-3-7-15(13)20(27)26-22(28)25-17-11-10-14(23)12-16(17)21-24-18-8-4-5-9-19(18)29-21/h2-12H,1H3,(H2,25,26,27,28)
InChIKeyUTGTZKJIYPEFHA-UHFFFAOYSA-N
XLogP6.00
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.43
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 2235183
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-2-methoxybenzamide
CID 3381705
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 3248575
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 3949005
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide
CID 4684584
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-phenoxyacetamide
CID 3905750
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 2214190
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]naphthalene-1-carboxamide
CID 4302130
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide
CID 4569294
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chlorobenzamide
CID 4283027
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-iodophenyl]carbamothioyl]-2-methylbenzamide?
The IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-methylbenzamide (CID 3897412) is N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-methylbenzamide.
What is the SMILES notation for N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-methylbenzamide?
The canonical SMILES for N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-methylbenzamide is Cc1ccccc1C(=O)NC(=S)Nc1ccc(I)cc1-c1nc2ccccc2s1.
What is the InChIKey of N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-methylbenzamide?
The InChIKey is UTGTZKJIYPEFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16IN3OS2/c1-13-6-2-3-7-15(13)20(27)26-22(28)25-17-11-10-14(23)12-16(17)21-24-18-8-4-5-9-19(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-iodophenyl]carbamothioyl]-2-methylbenzamide?
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-methylbenzamide has a molecular weight of 529.43 g/mol, XLogP of 6.00, 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-iodophenyl]carbamothioyl]-2-methylbenzamide is sourced from PubChem (CID 3897412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).