3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

C16H12IN3OS2 — CID 5134910

IUPAC3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESCc1ccc2nc(NC(=S)NC(=O)c3cccc(I)c3)sc2c1
InChIInChI=1S/C16H12IN3OS2/c1-9-5-6-12-13(7-9)23-16(18-12)20-15(22)19-14(21)10-3-2-4-11(17)8-10/h2-8H,1H3,(H2,18,19,20,21,22)
InChIKeyJTCMQKMUUFRMKO-UHFFFAOYSA-N
MW453.33 g/mol
LogP4.34
Rot. Bonds2

About 3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (PubChem CID 5134910) has the molecular formula C16H12IN3OS2 and a molecular weight of 453.33 g/mol. Its IUPAC name is 3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
PubChem CID5134910
Molecular FormulaC16H12IN3OS2
Molecular Weight453.33 g/mol
Exact Mass452.95
IUPAC Name3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESCc1ccc2nc(NC(=S)NC(=O)c3cccc(I)c3)sc2c1
InChIInChI=1S/C16H12IN3OS2/c1-9-5-6-12-13(7-9)23-16(18-12)20-15(22)19-14(21)10-3-2-4-11(17)8-10/h2-8H,1H3,(H2,18,19,20,21,22)
InChIKeyJTCMQKMUUFRMKO-UHFFFAOYSA-N
XLogP4.34
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.33
LogP ≤ 54.34
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-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide
CID 2905350
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methylbenzamide
CID 5175386
3-bromo-4-ethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1048280
N-(6-chloro-1,3-benzothiazol-2-yl)-3-iodobenzamide
CID 3606712
3-(18F)fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)(18F)benzamide
CID 46224235
methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128924
(E)-3-(3-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 6056994
3-(2-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrobromide
CID 173070975
2-hydroxy-5-iodo-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 103602080
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide
CID 3318366
3-butan-2-yloxy-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4506792
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 2033808

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (CID 5134910) is 3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is Cc1ccc2nc(NC(=S)NC(=O)c3cccc(I)c3)sc2c1.
What is the InChIKey of 3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is JTCMQKMUUFRMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12IN3OS2/c1-9-5-6-12-13(7-9)23-16(18-12)20-15(22)19-14(21)10-3-2-4-11(17)8-10/h2-8H,1H3,(H2,18,19,20,21,22).
What are the key properties of 3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 453.33 g/mol, XLogP of 4.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 5134910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).