N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylmethoxybenzamide

C24H21N3O2S2 — CID 17104557

IUPACN-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylmethoxybenzamide
SMILESCc1ccc(C)c2sc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)nc12
InChIInChI=1S/C24H21N3O2S2/c1-15-8-9-16(2)21-20(15)25-24(31-21)27-23(30)26-22(28)18-10-12-19(13-11-18)29-14-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H2,25,26,27,28,30)
InChIKeyQPJZZZYRNJSVDW-UHFFFAOYSA-N
MW447.59 g/mol
LogP5.62
Rot. Bonds5

About N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylmethoxybenzamide

N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylmethoxybenzamide (PubChem CID 17104557) has the molecular formula C24H21N3O2S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylmethoxybenzamide
PubChem CID17104557
Molecular FormulaC24H21N3O2S2
Molecular Weight447.59 g/mol
Exact Mass447.11
IUPAC NameN-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylmethoxybenzamide
SMILESCc1ccc(C)c2sc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)nc12
InChIInChI=1S/C24H21N3O2S2/c1-15-8-9-16(2)21-20(15)25-24(31-21)27-23(30)26-22(28)18-10-12-19(13-11-18)29-14-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H2,25,26,27,28,30)
InChIKeyQPJZZZYRNJSVDW-UHFFFAOYSA-N
XLogP5.62
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 55.62
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-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17115038
N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17113568
4-phenylmethoxy-N-(pyridin-2-ylcarbamothioyl)benzamide
CID 17099472
methyl 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777389
4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 19631523
N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-fluorobenzamide
CID 17100359
4-phenylmethoxy-N-(quinolin-8-ylcarbamothioyl)benzamide
CID 3896580
N-(naphthalen-1-ylcarbamothioyl)-4-phenylmethoxybenzamide
CID 22775968
4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4947562
N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide
CID 17100360
4-phenylmethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779889
2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 3905545

Frequently Asked Questions

What is the IUPAC name of N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylmethoxybenzamide?
The IUPAC name of N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylmethoxybenzamide (CID 17104557) is N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylmethoxybenzamide?
The canonical SMILES for N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylmethoxybenzamide is Cc1ccc(C)c2sc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)nc12.
What is the InChIKey of N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylmethoxybenzamide?
The InChIKey is QPJZZZYRNJSVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S2/c1-15-8-9-16(2)21-20(15)25-24(31-21)27-23(30)26-22(28)18-10-12-19(13-11-18)29-14-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H2,25,26,27,28,30).
What are the key properties of N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylmethoxybenzamide?
N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylmethoxybenzamide has a molecular weight of 447.59 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 17104557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).