calcium;N-butan-2-ylcarbamothioate;carbamothioate

C6H12CaN2O2S2 — CID 118002354

IUPACcalcium;N-butan-2-ylcarbamothioate;carbamothioate
SMILESCCC(C)NC(=O)[S-].NC(=O)[S-].[Ca+2]
InChIInChI=1S/C5H11NOS.CH3NOS.Ca/c1-3-4(2)6-5(7)8;2-1(3)4;/h4H,3H2,1-2H3,(H2,6,7,8);(H3,2,3,4);/q;;+2/p-2
InChIKeyCOVGHXKAKXSQPN-UHFFFAOYSA-L
MW248.39 g/mol
LogP0.27
Rot. Bonds2

About calcium;N-butan-2-ylcarbamothioate;carbamothioate

calcium;N-butan-2-ylcarbamothioate;carbamothioate (PubChem CID 118002354) has the molecular formula C6H12CaN2O2S2 and a molecular weight of 248.39 g/mol. Its IUPAC name is calcium;N-butan-2-ylcarbamothioate;carbamothioate.

Molecular Properties

Compound Namecalcium;N-butan-2-ylcarbamothioate;carbamothioate
PubChem CID118002354
Molecular FormulaC6H12CaN2O2S2
Molecular Weight248.39 g/mol
Exact Mass248.00
IUPAC Namecalcium;N-butan-2-ylcarbamothioate;carbamothioate
SMILESCCC(C)NC(=O)[S-].NC(=O)[S-].[Ca+2]
InChIInChI=1S/C5H11NOS.CH3NOS.Ca/c1-3-4(2)6-5(7)8;2-1(3)4;/h4H,3H2,1-2H3,(H2,6,7,8);(H3,2,3,4);/q;;+2/p-2
InChIKeyCOVGHXKAKXSQPN-UHFFFAOYSA-L
XLogP0.27
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

calcium;N-pentan-3-ylcarbamothioate;carbamothioate
CID 118002371
calcium;N-propan-2-ylcarbamothioate;carbamothioate
CID 118002432
N'-[(2R)-butan-2-yl]oxamide
CID 124605597
N-butan-2-ylcarbamoyl iodide
CID 118554163
N-[(2R)-butan-2-yl]-2-methylbutanamide
CID 88542995
3-amino-N-[(2S)-butan-2-yl]butanamide
CID 142118681
3-amino-N-butan-2-ylpropanamide
CID 16784988
3-[[amino-(butan-2-ylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 110920182
(2R,3R)-2-amino-N-[(2S)-butan-2-yl]-3-methylpentanamide
CID 93001596
(2R)-N-[(2S)-butan-2-yl]-2-chloropropanamide
CID 14711535
N-[(2S)-butan-2-yl]-3-methylbutanamide
CID 38989280
methyl N'-(butan-2-ylcarbamoyl)carbamimidothioate
CID 88816478

Frequently Asked Questions

What is the IUPAC name of calcium;N-butan-2-ylcarbamothioate;carbamothioate?
The IUPAC name of calcium;N-butan-2-ylcarbamothioate;carbamothioate (CID 118002354) is calcium;N-butan-2-ylcarbamothioate;carbamothioate.
What is the SMILES notation for calcium;N-butan-2-ylcarbamothioate;carbamothioate?
The canonical SMILES for calcium;N-butan-2-ylcarbamothioate;carbamothioate is CCC(C)NC(=O)[S-].NC(=O)[S-].[Ca+2].
What is the InChIKey of calcium;N-butan-2-ylcarbamothioate;carbamothioate?
The InChIKey is COVGHXKAKXSQPN-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H11NOS.CH3NOS.Ca/c1-3-4(2)6-5(7)8;2-1(3)4;/h4H,3H2,1-2H3,(H2,6,7,8);(H3,2,3,4);/q;;+2/p-2.
What are the key properties of calcium;N-butan-2-ylcarbamothioate;carbamothioate?
calcium;N-butan-2-ylcarbamothioate;carbamothioate has a molecular weight of 248.39 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;N-butan-2-ylcarbamothioate;carbamothioate is sourced from PubChem (CID 118002354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).