[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate

C10H18N2O3S3 — CID 9373280

IUPAC[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate
SMILESC[C@@H](SC(=S)N(C)C)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O3S3/c1-7(17-10(16)12(2)3)9(13)11-8-4-5-18(14,15)6-8/h7-8H,4-6H2,1-3H3,(H,11,13)/t7-,8+/m1/s1
InChIKeyAKHMCHXPQBBHIK-SFYZADRCSA-N
MW310.47 g/mol
LogP0.26
Rot. Bonds3

About [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate

[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate (PubChem CID 9373280) has the molecular formula C10H18N2O3S3 and a molecular weight of 310.47 g/mol. Its IUPAC name is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate
PubChem CID9373280
Molecular FormulaC10H18N2O3S3
Molecular Weight310.47 g/mol
Exact Mass310.05
IUPAC Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate
SMILESC[C@@H](SC(=S)N(C)C)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O3S3/c1-7(17-10(16)12(2)3)9(13)11-8-4-5-18(14,15)6-8/h7-8H,4-6H2,1-3H3,(H,11,13)/t7-,8+/m1/s1
InChIKeyAKHMCHXPQBBHIK-SFYZADRCSA-N
XLogP0.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate
CID 9373279
N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpropanamide
CID 47135984
propan-2-yl N-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioate
CID 40500494
3-[(3R)-1,1-dioxothiolan-3-yl]-1,1-dimethylurea
CID 7361259
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)propanamide
CID 78972072
(2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 9373085
(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 9373086
2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 24698207
O-propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamothioate
CID 16637214
2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 51073679
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735059
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735062

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate?
The IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate (CID 9373280) is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate is C[C@@H](SC(=S)N(C)C)C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate?
The InChIKey is AKHMCHXPQBBHIK-SFYZADRCSA-N. The full InChI is InChI=1S/C10H18N2O3S3/c1-7(17-10(16)12(2)3)9(13)11-8-4-5-18(14,15)6-8/h7-8H,4-6H2,1-3H3,(H,11,13)/t7-,8+/m1/s1.
What are the key properties of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate?
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate has a molecular weight of 310.47 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 9373280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).