[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate

C15H27N3O2S2 — CID 7841418

IUPAC[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@@H](C)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C15H27N3O2S2/c1-4-18(5-2)15(21)22-11(3)13(19)17-14(20)16-12-9-7-6-8-10-12/h11-12H,4-10H2,1-3H3,(H2,16,17,19,20)/t11-/m0/s1
InChIKeyOTWMAJFYCZPUFW-NSHDSACASA-N
MW345.53 g/mol
LogP2.89
Rot. Bonds5

About [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate

[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (PubChem CID 7841418) has the molecular formula C15H27N3O2S2 and a molecular weight of 345.53 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
PubChem CID7841418
Molecular FormulaC15H27N3O2S2
Molecular Weight345.53 g/mol
Exact Mass345.15
IUPAC Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@@H](C)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C15H27N3O2S2/c1-4-18(5-2)15(21)22-11(3)13(19)17-14(20)16-12-9-7-6-8-10-12/h11-12H,4-10H2,1-3H3,(H2,16,17,19,20)/t11-/m0/s1
InChIKeyOTWMAJFYCZPUFW-NSHDSACASA-N
XLogP2.89
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
(2R)-N-(cyclohexylcarbamoyl)-2-methylsulfanylpropanamide
CID 94157804
2-(cyclohexylcarbamoylamino)-N,N-diethylpropanamide
CID 115585935
2-chloro-N-(cyclohexylcarbamoyl)propanamide
CID 3827198
(cyclohexylamino) N,N-diethylcarbamodithioate
CID 12673937
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 8818790
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 8818642
2-(cycloheptylamino)-N,N-diethylpropanamide
CID 43132181
3-cyclohexyl-1-ethyl-1-(2-methylpropyl)thiourea
CID 91154190
(2R)-N-(cyclohexylcarbamoyl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide
CID 9053534
3-cyclopentyl-1,1-diethylthiourea
CID 19652948

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The IUPAC name of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (CID 7841418) is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S[C@@H](C)C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The InChIKey is OTWMAJFYCZPUFW-NSHDSACASA-N. The full InChI is InChI=1S/C15H27N3O2S2/c1-4-18(5-2)15(21)22-11(3)13(19)17-14(20)16-12-9-7-6-8-10-12/h11-12H,4-10H2,1-3H3,(H2,16,17,19,20)/t11-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate has a molecular weight of 345.53 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 7841418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).