[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate

C18H27N3O2S2 — CID 7753295

IUPAC[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C18H27N3O2S2/c1-4-20(5-2)18(24)25-14(3)17(22)19-15-6-8-16(9-7-15)21-10-12-23-13-11-21/h6-9,14H,4-5,10-13H2,1-3H3,(H,19,22)/t14-/m0/s1
InChIKeySGNSBBIPTABOEF-AWEZNQCLSA-N
MW381.57 g/mol
LogP3.21
Rot. Bonds6

About [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate

[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (PubChem CID 7753295) has the molecular formula C18H27N3O2S2 and a molecular weight of 381.57 g/mol. Its IUPAC name is [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
PubChem CID7753295
Molecular FormulaC18H27N3O2S2
Molecular Weight381.57 g/mol
Exact Mass381.15
IUPAC Name[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C18H27N3O2S2/c1-4-20(5-2)18(24)25-14(3)17(22)19-15-6-8-16(9-7-15)21-10-12-23-13-11-21/h6-9,14H,4-5,10-13H2,1-3H3,(H,19,22)/t14-/m0/s1
InChIKeySGNSBBIPTABOEF-AWEZNQCLSA-N
XLogP3.21
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 42989770
(2S,3S)-2-amino-3-methyl-N-(4-morpholin-4-ylphenyl)pentanamide
CID 58441866
(2R)-N-(4-morpholin-4-ylphenyl)-2-phenylsulfanylpropanamide
CID 2079704
2-amino-N-(4-morpholin-4-ylphenyl)propanamide
CID 60638930
N-ethyl-2-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]butanamide
CID 51331192
N-ethyl-4-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pentanamide
CID 51156379
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 2127030
N-ethyl-2,2-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide
CID 51156382
(2S)-2-(2,5-dichlorophenyl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 7870535
N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]cyclopentanecarboxamide
CID 8960463
2-[[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8592894
(2S)-N-(4-morpholin-4-ylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 7990405

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The IUPAC name of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (CID 7753295) is [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The InChIKey is SGNSBBIPTABOEF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N3O2S2/c1-4-20(5-2)18(24)25-14(3)17(22)19-15-6-8-16(9-7-15)21-10-12-23-13-11-21/h6-9,14H,4-5,10-13H2,1-3H3,(H,19,22)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate has a molecular weight of 381.57 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 7753295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).