N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]pyridine-3-carboxamide

C21H16N4OS2 — CID 1207600

IUPACN-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]pyridine-3-carboxamide
SMILESCc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cccnc1
InChIInChI=1S/C21H16N4OS2/c1-13-8-9-14(20-23-16-6-2-3-7-18(16)28-20)11-17(13)24-21(27)25-19(26)15-5-4-10-22-12-15/h2-12H,1H3,(H2,24,25,26,27)
InChIKeyDCXFLIMXABDIIR-UHFFFAOYSA-N
MW404.52 g/mol
LogP4.79
Rot. Bonds3

About N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]pyridine-3-carboxamide

N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]pyridine-3-carboxamide (PubChem CID 1207600) has the molecular formula C21H16N4OS2 and a molecular weight of 404.52 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]pyridine-3-carboxamide
PubChem CID1207600
Molecular FormulaC21H16N4OS2
Molecular Weight404.52 g/mol
Exact Mass404.08
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]pyridine-3-carboxamide
SMILESCc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cccnc1
InChIInChI=1S/C21H16N4OS2/c1-13-8-9-14(20-23-16-6-2-3-7-18(16)28-20)11-17(13)24-21(27)25-19(26)15-5-4-10-22-12-15/h2-12H,1H3,(H2,24,25,26,27)
InChIKeyDCXFLIMXABDIIR-UHFFFAOYSA-N
XLogP4.79
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22779536
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 2281999
N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22782740
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide;hydrate
CID 21211861
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 4508674
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-tert-butylbenzamide
CID 3116484
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-butoxybenzamide
CID 17114762
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide
CID 3120632
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(2,3-dimethylphenoxy)acetamide
CID 4288723
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17104261
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17274677
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 3781166

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]pyridine-3-carboxamide (CID 1207600) is N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]pyridine-3-carboxamide is Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cccnc1.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]pyridine-3-carboxamide?
The InChIKey is DCXFLIMXABDIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS2/c1-13-8-9-14(20-23-16-6-2-3-7-18(16)28-20)11-17(13)24-21(27)25-19(26)15-5-4-10-22-12-15/h2-12H,1H3,(H2,24,25,26,27).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]pyridine-3-carboxamide?
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]pyridine-3-carboxamide has a molecular weight of 404.52 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 1207600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).