N-[ethyl(naphthalen-1-yl)carbamothioyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide

C25H27N3O4S2 — CID 5135169

IUPACN-[ethyl(naphthalen-1-yl)carbamothioyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
SMILESCCN(C(=S)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)c1cccc2ccccc12
InChIInChI=1S/C25H27N3O4S2/c1-3-28(23-10-6-8-19-7-4-5-9-21(19)23)25(33)26-24(29)22-17-20(12-11-18(22)2)34(30,31)27-13-15-32-16-14-27/h4-12,17H,3,13-16H2,1-2H3,(H,26,29,33)
InChIKeySXVAXRCBHRNESF-UHFFFAOYSA-N
MW497.64 g/mol
LogP3.71
Rot. Bonds5

About N-[ethyl(naphthalen-1-yl)carbamothioyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide

N-[ethyl(naphthalen-1-yl)carbamothioyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide (PubChem CID 5135169) has the molecular formula C25H27N3O4S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[ethyl(naphthalen-1-yl)carbamothioyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[ethyl(naphthalen-1-yl)carbamothioyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
PubChem CID5135169
Molecular FormulaC25H27N3O4S2
Molecular Weight497.64 g/mol
Exact Mass497.14
IUPAC NameN-[ethyl(naphthalen-1-yl)carbamothioyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
SMILESCCN(C(=S)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)c1cccc2ccccc12
InChIInChI=1S/C25H27N3O4S2/c1-3-28(23-10-6-8-19-7-4-5-9-21(19)23)25(33)26-24(29)22-17-20(12-11-18(22)2)34(30,31)27-13-15-32-16-14-27/h4-12,17H,3,13-16H2,1-2H3,(H,26,29,33)
InChIKeySXVAXRCBHRNESF-UHFFFAOYSA-N
XLogP3.71
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-morpholin-4-ylsulfonylbenzamide
CID 86954311
2-methyl-5-morpholin-4-ylsulfonyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide
CID 9050303
2-methyl-5-morpholin-4-ylsulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 55652342
2-methyl-5-morpholin-4-ylsulfonyl-N-(4-phenylphenyl)benzamide
CID 2676901
N-(2-acetylphenyl)-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 8749628
N-[2-(N-ethyl-2-methylanilino)ethyl]-2,3-dimethoxy-5-morpholin-4-ylsulfonylbenzamide
CID 46478502
2-methyl-3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzamide
CID 34584461
3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid
CID 23761201
N-[(2-ethoxyphenyl)methyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 43908455
2-methyl-5-morpholin-4-ylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7379557
2-methyl-5-morpholin-4-ylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 2994738
2-methyl-N-(2-methyl-3-nitrophenyl)-5-morpholin-4-ylsulfonylbenzamide
CID 9398216

Frequently Asked Questions

What is the IUPAC name of N-[ethyl(naphthalen-1-yl)carbamothioyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[ethyl(naphthalen-1-yl)carbamothioyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide (CID 5135169) is N-[ethyl(naphthalen-1-yl)carbamothioyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[ethyl(naphthalen-1-yl)carbamothioyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[ethyl(naphthalen-1-yl)carbamothioyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide is CCN(C(=S)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)c1cccc2ccccc12.
What is the InChIKey of N-[ethyl(naphthalen-1-yl)carbamothioyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide?
The InChIKey is SXVAXRCBHRNESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S2/c1-3-28(23-10-6-8-19-7-4-5-9-21(19)23)25(33)26-24(29)22-17-20(12-11-18(22)2)34(30,31)27-13-15-32-16-14-27/h4-12,17H,3,13-16H2,1-2H3,(H,26,29,33).
What are the key properties of N-[ethyl(naphthalen-1-yl)carbamothioyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide?
N-[ethyl(naphthalen-1-yl)carbamothioyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide has a molecular weight of 497.64 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[ethyl(naphthalen-1-yl)carbamothioyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 5135169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).