N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide

C25H23N3O2S2 — CID 17104261

IUPACN-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C25H23N3O2S2/c1-15(2)30-19-11-8-17(9-12-19)23(29)28-25(31)27-20-13-10-18(14-16(20)3)24-26-21-6-4-5-7-22(21)32-24/h4-15H,1-3H3,(H2,27,28,29,31)
InChIKeyWEBXLOABRFOEED-UHFFFAOYSA-N
MW461.61 g/mol
LogP6.19
Rot. Bonds5

About N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide

N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 17104261) has the molecular formula C25H23N3O2S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID17104261
Molecular FormulaC25H23N3O2S2
Molecular Weight461.61 g/mol
Exact Mass461.12
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C25H23N3O2S2/c1-15(2)30-19-11-8-17(9-12-19)23(29)28-25(31)27-20-13-10-18(14-16(20)3)24-26-21-6-4-5-7-22(21)32-24/h4-15H,1-3H3,(H2,27,28,29,31)
InChIKeyWEBXLOABRFOEED-UHFFFAOYSA-N
XLogP6.19
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 56.19
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-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 3248575
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propan-2-yloxybenzamide
CID 2224805
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-butoxybenzamide
CID 17114762
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-yloxybenzamide
CID 2067664
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]benzamide
CID 17100714
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22779536
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 3949005
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 17114760
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 2281999
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 4508674
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 17114771
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-ethylbenzamide
CID 46502801

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide (CID 17104261) is N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide is Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)c1ccc(OC(C)C)cc1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is WEBXLOABRFOEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S2/c1-15(2)30-19-11-8-17(9-12-19)23(29)28-25(31)27-20-13-10-18(14-16(20)3)24-26-21-6-4-5-7-22(21)32-24/h4-15H,1-3H3,(H2,27,28,29,31).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 461.61 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 17104261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).