4-(2-methylpropoxy)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide

C25H23N3O2S2 — CID 23912060

IUPAC4-(2-methylpropoxy)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc4ccccc34)cs2)cc1
InChIInChI=1S/C25H23N3O2S2/c1-16(2)14-30-19-12-10-18(11-13-19)23(29)27-24(31)28-25-26-22(15-32-25)21-9-5-7-17-6-3-4-8-20(17)21/h3-13,15-16H,14H2,1-2H3,(H2,26,27,28,29,31)
InChIKeyGYHVBNVPNPAYPA-UHFFFAOYSA-N
MW461.61 g/mol
LogP6.12
Rot. Bonds6

About 4-(2-methylpropoxy)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide

4-(2-methylpropoxy)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide (PubChem CID 23912060) has the molecular formula C25H23N3O2S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 4-(2-methylpropoxy)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-(2-methylpropoxy)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide
PubChem CID23912060
Molecular FormulaC25H23N3O2S2
Molecular Weight461.61 g/mol
Exact Mass461.12
IUPAC Name4-(2-methylpropoxy)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc4ccccc34)cs2)cc1
InChIInChI=1S/C25H23N3O2S2/c1-16(2)14-30-19-12-10-18(11-13-19)23(29)27-24(31)28-25-26-22(15-32-25)21-9-5-7-17-6-3-4-8-20(17)21/h3-13,15-16H,14H2,1-2H3,(H2,26,27,28,29,31)
InChIKeyGYHVBNVPNPAYPA-UHFFFAOYSA-N
XLogP6.12
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 56.12
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

4-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitrobenzamide
CID 2293558
5-chloro-2-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 23884537
N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17113568
4-(2-methylpropoxy)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
CID 108742096
4-(2-methylpropoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
CID 4937739
4-(2-methylpropoxy)-N-(quinolin-8-ylcarbamothioyl)benzamide
CID 3413921
4-fluoro-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)benzamide
CID 694785
N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17235735
N-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937330
N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17114137
N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17354128
4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43887960

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropoxy)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 4-(2-methylpropoxy)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide (CID 23912060) is 4-(2-methylpropoxy)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 4-(2-methylpropoxy)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 4-(2-methylpropoxy)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide is CC(C)COc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc4ccccc34)cs2)cc1.
What is the InChIKey of 4-(2-methylpropoxy)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is GYHVBNVPNPAYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S2/c1-16(2)14-30-19-12-10-18(11-13-19)23(29)27-24(31)28-25-26-22(15-32-25)21-9-5-7-17-6-3-4-8-20(17)21/h3-13,15-16H,14H2,1-2H3,(H2,26,27,28,29,31).
What are the key properties of 4-(2-methylpropoxy)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide?
4-(2-methylpropoxy)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 461.61 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 23912060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).