calcium;N,N-dibutylcarbamothioate;carbamothioate

C10H20CaN2O2S2 — CID 118002498

IUPACcalcium;N,N-dibutylcarbamothioate;carbamothioate
SMILESCCCCN(CCCC)C(=O)[S-].NC(=O)[S-].[Ca+2]
InChIInChI=1S/C9H19NOS.CH3NOS.Ca/c1-3-5-7-10(9(11)12)8-6-4-2;2-1(3)4;/h3-8H2,1-2H3,(H,11,12);(H3,2,3,4);/q;;+2/p-2
InChIKeyXDOULMHNDAIQCI-UHFFFAOYSA-L
MW304.49 g/mol
LogP1.79
Rot. Bonds6

About calcium;N,N-dibutylcarbamothioate;carbamothioate

calcium;N,N-dibutylcarbamothioate;carbamothioate (PubChem CID 118002498) has the molecular formula C10H20CaN2O2S2 and a molecular weight of 304.49 g/mol. Its IUPAC name is calcium;N,N-dibutylcarbamothioate;carbamothioate.

Molecular Properties

Compound Namecalcium;N,N-dibutylcarbamothioate;carbamothioate
PubChem CID118002498
Molecular FormulaC10H20CaN2O2S2
Molecular Weight304.49 g/mol
Exact Mass304.06
IUPAC Namecalcium;N,N-dibutylcarbamothioate;carbamothioate
SMILESCCCCN(CCCC)C(=O)[S-].NC(=O)[S-].[Ca+2]
InChIInChI=1S/C9H19NOS.CH3NOS.Ca/c1-3-5-7-10(9(11)12)8-6-4-2;2-1(3)4;/h3-8H2,1-2H3,(H,11,12);(H3,2,3,4);/q;;+2/p-2
InChIKeyXDOULMHNDAIQCI-UHFFFAOYSA-L
XLogP1.79
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.49
LogP ≤ 51.79
H-Bond Donors ≤ 51
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

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CID 87707575
sodium N,N-dioctylcarbamothioate
CID 87721857
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CID 168918855
1-butyl-1-(3-hydroxypropyl)urea
CID 87441686
1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea
CID 87213493
4-(dibutylamino)butanamide
CID 57071614
potassium;carbamothioic S-acid;dibutylcarbamothioic S-acid;hydride
CID 173323063
2-[(2-amino-2-oxoethyl)-(dibutylcarbamoyl)amino]acetic acid
CID 107437530
Bis(dibutyldithiocarbamato-S,S')copper
CID 156614044
bis(N,N-dibutylcarbamodithioate);nickel(2+)
CID 4523766
cerium(3+);tris(N,N-dibutylcarbamodithioate)
CID 141342374
N-(3-aminopropyl)-N-butylpropanamide;ethane
CID 142121594

Frequently Asked Questions

What is the IUPAC name of calcium;N,N-dibutylcarbamothioate;carbamothioate?
The IUPAC name of calcium;N,N-dibutylcarbamothioate;carbamothioate (CID 118002498) is calcium;N,N-dibutylcarbamothioate;carbamothioate.
What is the SMILES notation for calcium;N,N-dibutylcarbamothioate;carbamothioate?
The canonical SMILES for calcium;N,N-dibutylcarbamothioate;carbamothioate is CCCCN(CCCC)C(=O)[S-].NC(=O)[S-].[Ca+2].
What is the InChIKey of calcium;N,N-dibutylcarbamothioate;carbamothioate?
The InChIKey is XDOULMHNDAIQCI-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H19NOS.CH3NOS.Ca/c1-3-5-7-10(9(11)12)8-6-4-2;2-1(3)4;/h3-8H2,1-2H3,(H,11,12);(H3,2,3,4);/q;;+2/p-2.
What are the key properties of calcium;N,N-dibutylcarbamothioate;carbamothioate?
calcium;N,N-dibutylcarbamothioate;carbamothioate has a molecular weight of 304.49 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;N,N-dibutylcarbamothioate;carbamothioate is sourced from PubChem (CID 118002498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).