calcium;N-propan-2-ylcarbamothioate;carbamothioate

C5H10CaN2O2S2 — CID 118002432

IUPACcalcium;N-propan-2-ylcarbamothioate;carbamothioate
SMILESCC(C)NC(=O)[S-].NC(=O)[S-].[Ca+2]
InChIInChI=1S/C4H9NOS.CH3NOS.Ca/c1-3(2)5-4(6)7;2-1(3)4;/h3H,1-2H3,(H2,5,6,7);(H3,2,3,4);/q;;+2/p-2
InChIKeySTFOLYKGPBPFAS-UHFFFAOYSA-L
MW234.36 g/mol
LogP-0.12
Rot. Bonds1

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

calcium;N-propan-2-ylcarbamothioate;carbamothioate (PubChem CID 118002432) has the molecular formula C5H10CaN2O2S2 and a molecular weight of 234.36 g/mol. Its IUPAC name is calcium;N-propan-2-ylcarbamothioate;carbamothioate.

Molecular Properties

Compound Namecalcium;N-propan-2-ylcarbamothioate;carbamothioate
PubChem CID118002432
Molecular FormulaC5H10CaN2O2S2
Molecular Weight234.36 g/mol
Exact Mass233.98
IUPAC Namecalcium;N-propan-2-ylcarbamothioate;carbamothioate
SMILESCC(C)NC(=O)[S-].NC(=O)[S-].[Ca+2]
InChIInChI=1S/C4H9NOS.CH3NOS.Ca/c1-3(2)5-4(6)7;2-1(3)4;/h3H,1-2H3,(H2,5,6,7);(H3,2,3,4);/q;;+2/p-2
InChIKeySTFOLYKGPBPFAS-UHFFFAOYSA-L
XLogP-0.12
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 5-0.12
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-butan-2-ylcarbamothioate;carbamothioate
CID 118002354
calcium;N-pentan-3-ylcarbamothioate;carbamothioate
CID 118002371
zinc;ethane;dicarbamothioate
CID 173004155
titanium(4+) tetracarbamothioate
CID 161037335
2-(propan-2-ylcarbamothioylamino)propanamide
CID 116507425
(Z)-3-amino-N-propan-2-ylbut-2-enamide
CID 55280984
1,1-diamino-3-propan-2-ylurea
CID 174558732
propan-2-ylcarbamothioic S-acid
CID 13025506
ethyl (E)-3-amino-3-(propan-2-ylamino)prop-2-enoate
CID 88796370
(3S)-3-amino-2-oxo-N-propan-2-ylbutanamide
CID 142494367
N'-(1-chloroethyl)oxamide
CID 175433952
1-[2-(carbamoylamino)ethyl]-3-propan-2-ylurea
CID 116657505

Frequently Asked Questions

What is the IUPAC name of calcium;N-propan-2-ylcarbamothioate;carbamothioate?
The IUPAC name of calcium;N-propan-2-ylcarbamothioate;carbamothioate (CID 118002432) is calcium;N-propan-2-ylcarbamothioate;carbamothioate.
What is the SMILES notation for calcium;N-propan-2-ylcarbamothioate;carbamothioate?
The canonical SMILES for calcium;N-propan-2-ylcarbamothioate;carbamothioate is CC(C)NC(=O)[S-].NC(=O)[S-].[Ca+2].
What is the InChIKey of calcium;N-propan-2-ylcarbamothioate;carbamothioate?
The InChIKey is STFOLYKGPBPFAS-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H9NOS.CH3NOS.Ca/c1-3(2)5-4(6)7;2-1(3)4;/h3H,1-2H3,(H2,5,6,7);(H3,2,3,4);/q;;+2/p-2.
What are the key properties of calcium;N-propan-2-ylcarbamothioate;carbamothioate?
calcium;N-propan-2-ylcarbamothioate;carbamothioate has a molecular weight of 234.36 g/mol, XLogP of -0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;N-propan-2-ylcarbamothioate;carbamothioate is sourced from PubChem (CID 118002432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).