[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate

C18H30N2OS2 — CID 8818642

IUPAC[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@H](C)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H30N2OS2/c1-4-20(5-2)17(22)23-12(3)16(21)19-18-9-13-6-14(10-18)8-15(7-13)11-18/h12-15H,4-11H2,1-3H3,(H,19,21)/t12-,13?,14?,15?,18?/m1/s1
InChIKeyQBJGMAJPLPVTCK-QLFDAEIZSA-N
MW354.59 g/mol
LogP3.82
Rot. Bonds5

About [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate

[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (PubChem CID 8818642) has the molecular formula C18H30N2OS2 and a molecular weight of 354.59 g/mol. Its IUPAC name is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
PubChem CID8818642
Molecular FormulaC18H30N2OS2
Molecular Weight354.59 g/mol
Exact Mass354.18
IUPAC Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@H](C)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H30N2OS2/c1-4-20(5-2)17(22)23-12(3)16(21)19-18-9-13-6-14(10-18)8-15(7-13)11-18/h12-15H,4-11H2,1-3H3,(H,19,21)/t12-,13?,14?,15?,18?/m1/s1
InChIKeyQBJGMAJPLPVTCK-QLFDAEIZSA-N
XLogP3.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.59
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(cyclopropylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 71905093
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 94871924
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 8818790
N-(1-adamantyl)-3-amino-2-methylbutanamide
CID 113416044
4-(1-adamantylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 22090292
(2S)-N-(1-adamantyl)-2-aminopropanamide;hydrochloride
CID 119261551
N-(1-adamantyl)-4-amino-2-methylbutanamide
CID 80541317
(2S)-N-(1-adamantyl)-2-(4-chlorophenyl)sulfanylpropanamide
CID 7816486
3-(1-adamantyl)-1-benzyl-1-ethylurea
CID 108896014
N-(1-adamantyl)-2-[(2-amino-2-oxoethyl)-methylamino]propanamide
CID 75361457
N-(1-adamantyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 51141774
1-(1-adamantyl)-3-butan-2-ylurea
CID 14149308

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (CID 8818642) is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S[C@H](C)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The InChIKey is QBJGMAJPLPVTCK-QLFDAEIZSA-N. The full InChI is InChI=1S/C18H30N2OS2/c1-4-20(5-2)17(22)23-12(3)16(21)19-18-9-13-6-14(10-18)8-15(7-13)11-18/h12-15H,4-11H2,1-3H3,(H,19,21)/t12-,13?,14?,15?,18?/m1/s1.
What are the key properties of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate has a molecular weight of 354.59 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 8818642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).