S-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl] N,N-dimethylcarbamothioate

C22H27N3O3S — CID 56529844

IUPACS-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCc1cccc(C(=O)NC(C(=O)Nc2ccc(SC(=O)N(C)C)cc2)C(C)C)c1
InChIInChI=1S/C22H27N3O3S/c1-14(2)19(24-20(26)16-8-6-7-15(3)13-16)21(27)23-17-9-11-18(12-10-17)29-22(28)25(4)5/h6-14,19H,1-5H3,(H,23,27)(H,24,26)
InChIKeyHHGISEKVMUDUKK-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.16
Rot. Bonds6

About S-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56529844) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is S-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56529844
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameS-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCc1cccc(C(=O)NC(C(=O)Nc2ccc(SC(=O)N(C)C)cc2)C(C)C)c1
InChIInChI=1S/C22H27N3O3S/c1-14(2)19(24-20(26)16-8-6-7-15(3)13-16)21(27)23-17-9-11-18(12-10-17)29-22(28)25(4)5/h6-14,19H,1-5H3,(H,23,27)(H,24,26)
InChIKeyHHGISEKVMUDUKK-UHFFFAOYSA-N
XLogP4.16
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-(4-ethylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 42021580
N-[1-[4-(cyclopropylcarbamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 46553767
2-methyl-3-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]propanoic acid
CID 120540979
2-methyl-4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]benzoic acid
CID 119240343
3-methyl-N-[3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51148319
N-[1-(3-acetamido-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 134019283
ethyl (E)-3-[4-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]prop-2-enoate
CID 34168651
N-[1-[3-(diethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 3430865
3-methyl-N-[3-methyl-1-[2-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 120828073
N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55335504
N-[1-(2,5-dibromoanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55611381
N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
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Frequently Asked Questions

What is the IUPAC name of S-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56529844) is S-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl] N,N-dimethylcarbamothioate is Cc1cccc(C(=O)NC(C(=O)Nc2ccc(SC(=O)N(C)C)cc2)C(C)C)c1.
What is the InChIKey of S-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is HHGISEKVMUDUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-14(2)19(24-20(26)16-8-6-7-15(3)13-16)21(27)23-17-9-11-18(12-10-17)29-22(28)25(4)5/h6-14,19H,1-5H3,(H,23,27)(H,24,26).
What are the key properties of S-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 413.54 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56529844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).