[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate

C18H27N3O2S2 — CID 8818310

IUPAC[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@@H](C)C(=O)N(C)CC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C18H27N3O2S2/c1-6-21(7-2)18(24)25-14(4)17(23)20(5)12-16(22)19-15-10-8-13(3)9-11-15/h8-11,14H,6-7,12H2,1-5H3,(H,19,22)/t14-/m0/s1
InChIKeyFLJZYOALRKJQTH-AWEZNQCLSA-N
MW381.57 g/mol
LogP3.14
Rot. Bonds7

About [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate

[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (PubChem CID 8818310) has the molecular formula C18H27N3O2S2 and a molecular weight of 381.57 g/mol. Its IUPAC name is [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
PubChem CID8818310
Molecular FormulaC18H27N3O2S2
Molecular Weight381.57 g/mol
Exact Mass381.15
IUPAC Name[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@@H](C)C(=O)N(C)CC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C18H27N3O2S2/c1-6-21(7-2)18(24)25-14(4)17(23)20(5)12-16(22)19-15-10-8-13(3)9-11-15/h8-11,14H,6-7,12H2,1-5H3,(H,19,22)/t14-/m0/s1
InChIKeyFLJZYOALRKJQTH-AWEZNQCLSA-N
XLogP3.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
CID 46563050
[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2-methylpropyl)azanium
CID 9264985
(2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride
CID 119265149
(2R)-2-(3,4-difluorophenyl)sulfanyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 9055715
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[methyl-[(4-methylphenyl)methyl]amino]propanamide
CID 9024649
(2R)-2-(azepan-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 8895935
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate
CID 8818276
2-(diethylamino)-N-(4-methylphenyl)acetamide
CID 26382
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-piperidin-1-ylpropanamide
CID 8894647
2-[(4-chlorophenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide
CID 8742338
(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 8768055
(2S)-2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 9306615

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The IUPAC name of [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (CID 8818310) is [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S[C@@H](C)C(=O)N(C)CC(=O)Nc1ccc(C)cc1.
What is the InChIKey of [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The InChIKey is FLJZYOALRKJQTH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N3O2S2/c1-6-21(7-2)18(24)25-14(4)17(23)20(5)12-16(22)19-15-10-8-13(3)9-11-15/h8-11,14H,6-7,12H2,1-5H3,(H,19,22)/t14-/m0/s1.
What are the key properties of [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate has a molecular weight of 381.57 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 8818310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).