N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide

C19H19N3O2S2 — CID 3744571

IUPACN-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)C(C)C
InChIInChI=1S/C19H19N3O2S2/c1-11(2)17(23)22-19(25)21-14-10-12(8-9-15(14)24-3)18-20-13-6-4-5-7-16(13)26-18/h4-11H,1-3H3,(H2,21,22,23,25)
InChIKeyQRQKDYNGKYZNDA-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.44
Rot. Bonds4

About N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide

N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide (PubChem CID 3744571) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide
PubChem CID3744571
Molecular FormulaC19H19N3O2S2
Molecular Weight385.51 g/mol
Exact Mass385.09
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)C(C)C
InChIInChI=1S/C19H19N3O2S2/c1-11(2)17(23)22-19(25)21-14-10-12(8-9-15(14)24-3)18-20-13-6-4-5-7-16(13)26-18/h4-11H,1-3H3,(H2,21,22,23,25)
InChIKeyQRQKDYNGKYZNDA-UHFFFAOYSA-N
XLogP4.44
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.44
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-methoxyphenyl]carbamothioyl]-2-bromobenzamide
CID 4508519
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 3781166
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-chloro-4-methylbenzamide
CID 4508674
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 4508360
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-(4-ethylphenoxy)acetamide
CID 4508681
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 17316068
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-butoxybenzamide
CID 4508371
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 1257870
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 2281999
(E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-phenylprop-2-enamide
CID 17096522
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxy-5-methylphenyl)urea
CID 46381160

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide (CID 3744571) is N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide is COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)C(C)C.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide?
The InChIKey is QRQKDYNGKYZNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c1-11(2)17(23)22-19(25)21-14-10-12(8-9-15(14)24-3)18-20-13-6-4-5-7-16(13)26-18/h4-11H,1-3H3,(H2,21,22,23,25).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide?
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide has a molecular weight of 385.51 g/mol, XLogP of 4.44, 4 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-methoxyphenyl]carbamothioyl]-2-methylpropanamide is sourced from PubChem (CID 3744571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).