4-phenyl-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide

C24H20N4O2S2 — CID 17098569

IUPAC4-phenyl-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)cc2s1
InChIInChI=1S/C24H20N4O2S2/c1-2-21(29)27-24-26-19-13-12-18(14-20(19)32-24)25-23(31)28-22(30)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14H,2H2,1H3,(H,26,27,29)(H2,25,28,30,31)
InChIKeyGDYZBBCWEVDQCX-UHFFFAOYSA-N
MW460.58 g/mol
LogP5.44
Rot. Bonds5

About 4-phenyl-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide

4-phenyl-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide (PubChem CID 17098569) has the molecular formula C24H20N4O2S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-phenyl-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-phenyl-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide
PubChem CID17098569
Molecular FormulaC24H20N4O2S2
Molecular Weight460.58 g/mol
Exact Mass460.10
IUPAC Name4-phenyl-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)cc2s1
InChIInChI=1S/C24H20N4O2S2/c1-2-21(29)27-24-26-19-13-12-18(14-20(19)32-24)25-23(31)28-22(30)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14H,2H2,1H3,(H,26,27,29)(H2,25,28,30,31)
InChIKeyGDYZBBCWEVDQCX-UHFFFAOYSA-N
XLogP5.44
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-chlorobenzamide
CID 22779775
N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-3-methoxybenzamide
CID 22778881
5-chloro-2-methoxy-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide
CID 17313994
3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide
CID 23100746
N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 5215569
2,6-dimethoxy-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
CID 6457255
N-[[2-[2-(4-bromophenyl)ethylamino]-1,3-benzothiazol-6-yl]carbamothioyl]benzamide
CID 10414012
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide
CID 2209802
N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1314274
N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenylbenzamide
CID 3386636
N-[[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-benzothiazol-6-yl]carbamothioyl]thiophene-2-carboxamide
CID 17273939

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide?
The IUPAC name of 4-phenyl-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide (CID 17098569) is 4-phenyl-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide.
What is the SMILES notation for 4-phenyl-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide?
The canonical SMILES for 4-phenyl-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide is CCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)cc2s1.
What is the InChIKey of 4-phenyl-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide?
The InChIKey is GDYZBBCWEVDQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S2/c1-2-21(29)27-24-26-19-13-12-18(14-20(19)32-24)25-23(31)28-22(30)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14H,2H2,1H3,(H,26,27,29)(H2,25,28,30,31).
What are the key properties of 4-phenyl-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide?
4-phenyl-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide has a molecular weight of 460.58 g/mol, XLogP of 5.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide is sourced from PubChem (CID 17098569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).