carbamothioyl benzoate;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate

C30H36N2O7S — CID 87318746

IUPACcarbamothioyl benzoate;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate
SMILESCCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.NC(=S)OC(=O)c1ccccc1
InChIInChI=1S/C22H29NO5.C8H7NO2S/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5;9-8(12)11-7(10)6-4-2-1-3-5-6/h8-14H,7,15H2,1-6H3;1-5H,(H2,9,12)
InChIKeyYLGJNSQAQWSLBT-UHFFFAOYSA-N
MW568.69 g/mol
LogP4.82
Rot. Bonds10

About carbamothioyl benzoate;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate

carbamothioyl benzoate;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate (PubChem CID 87318746) has the molecular formula C30H36N2O7S and a molecular weight of 568.69 g/mol. Its IUPAC name is carbamothioyl benzoate;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Namecarbamothioyl benzoate;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate
PubChem CID87318746
Molecular FormulaC30H36N2O7S
Molecular Weight568.69 g/mol
Exact Mass568.22
IUPAC Namecarbamothioyl benzoate;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate
SMILESCCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.NC(=S)OC(=O)c1ccccc1
InChIInChI=1S/C22H29NO5.C8H7NO2S/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5;9-8(12)11-7(10)6-4-2-1-3-5-6/h8-14H,7,15H2,1-6H3;1-5H,(H2,9,12)
InChIKeyYLGJNSQAQWSLBT-UHFFFAOYSA-N
XLogP4.82
TPSA109.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.69
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate
CID 76619034
[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;2,5-dimethyl-1,3-thiazole-4-sulfonic acid
CID 71737191
[2-[(4-ethoxy-4-oxobut-2-ynyl)-methylamino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate
CID 177437376
[(2S)-2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate
CID 71135580
[(2S)-2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate;[methyl-[(2S)-2-phenyl-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]carbamoyl]oxymethyl pyridine-3-carboxylate
CID 158635353
[(2R)-2-(methylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;hydrochloride
CID 175674676
[2-(methylamino)-2-phenylpent-4-enyl] 3,4,5-trimethoxybenzoate
CID 89313647
[(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate
CID 5120394
[3-methyl-3-(3,4,5-trimethoxyphenyl)butyl] benzoate
CID 138977904
2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate
CID 132794544
(4S)-4-(dimethylamino)-2,2-diphenyl-1-(3,4,5-trimethoxyphenyl)pentan-1-one
CID 154665977
2-(diethylamino)ethyl 3,4,5-trimethoxybenzoate
CID 20292

Frequently Asked Questions

What is the IUPAC name of carbamothioyl benzoate;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of carbamothioyl benzoate;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate (CID 87318746) is carbamothioyl benzoate;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for carbamothioyl benzoate;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for carbamothioyl benzoate;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate is CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.NC(=S)OC(=O)c1ccccc1.
What is the InChIKey of carbamothioyl benzoate;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate?
The InChIKey is YLGJNSQAQWSLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5.C8H7NO2S/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5;9-8(12)11-7(10)6-4-2-1-3-5-6/h8-14H,7,15H2,1-6H3;1-5H,(H2,9,12).
What are the key properties of carbamothioyl benzoate;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate?
carbamothioyl benzoate;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate has a molecular weight of 568.69 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioyl benzoate;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 87318746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).