calcium;N-pentan-3-ylcarbamothioate;carbamothioate

C7H14CaN2O2S2 — CID 118002371

IUPACcalcium;N-pentan-3-ylcarbamothioate;carbamothioate
SMILESCCC(CC)NC(=O)[S-].NC(=O)[S-].[Ca+2]
InChIInChI=1S/C6H13NOS.CH3NOS.Ca/c1-3-5(4-2)7-6(8)9;2-1(3)4;/h5H,3-4H2,1-2H3,(H2,7,8,9);(H3,2,3,4);/q;;+2/p-2
InChIKeyNSMVAZSSNKMELH-UHFFFAOYSA-L
MW262.41 g/mol
LogP0.66
Rot. Bonds3

About calcium;N-pentan-3-ylcarbamothioate;carbamothioate

calcium;N-pentan-3-ylcarbamothioate;carbamothioate (PubChem CID 118002371) has the molecular formula C7H14CaN2O2S2 and a molecular weight of 262.41 g/mol. Its IUPAC name is calcium;N-pentan-3-ylcarbamothioate;carbamothioate.

Molecular Properties

Compound Namecalcium;N-pentan-3-ylcarbamothioate;carbamothioate
PubChem CID118002371
Molecular FormulaC7H14CaN2O2S2
Molecular Weight262.41 g/mol
Exact Mass262.01
IUPAC Namecalcium;N-pentan-3-ylcarbamothioate;carbamothioate
SMILESCCC(CC)NC(=O)[S-].NC(=O)[S-].[Ca+2]
InChIInChI=1S/C6H13NOS.CH3NOS.Ca/c1-3-5(4-2)7-6(8)9;2-1(3)4;/h5H,3-4H2,1-2H3,(H2,7,8,9);(H3,2,3,4);/q;;+2/p-2
InChIKeyNSMVAZSSNKMELH-UHFFFAOYSA-L
XLogP0.66
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 50.66
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-propan-2-ylcarbamothioate;carbamothioate
CID 118002432
(2S)-2-amino-N-pentan-3-ylpropanamide
CID 14333664
4-[(Z)-N'-hydroxycarbamimidoyl]-N-pentan-3-ylbenzamide
CID 43332996
hexan-3-ylurea;molecular hydrogen
CID 143768672
2-(pentan-3-ylamino)butanamide
CID 62899455
3-hydroxy-N-pentan-3-ylpropanamide
CID 57208434
S-(2-aminoethyl) N-pentan-3-ylcarbamothioate
CID 19851838
2-(carbamoylamino)-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbutanamide
CID 104981125
N'-octan-3-ylbutanediamide
CID 82041118
3-chloro-N-pentan-3-ylpropanamide
CID 16783824
dilithium;propanoic acid;dicarbamothioate
CID 173417261

Frequently Asked Questions

What is the IUPAC name of calcium;N-pentan-3-ylcarbamothioate;carbamothioate?
The IUPAC name of calcium;N-pentan-3-ylcarbamothioate;carbamothioate (CID 118002371) is calcium;N-pentan-3-ylcarbamothioate;carbamothioate.
What is the SMILES notation for calcium;N-pentan-3-ylcarbamothioate;carbamothioate?
The canonical SMILES for calcium;N-pentan-3-ylcarbamothioate;carbamothioate is CCC(CC)NC(=O)[S-].NC(=O)[S-].[Ca+2].
What is the InChIKey of calcium;N-pentan-3-ylcarbamothioate;carbamothioate?
The InChIKey is NSMVAZSSNKMELH-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H13NOS.CH3NOS.Ca/c1-3-5(4-2)7-6(8)9;2-1(3)4;/h5H,3-4H2,1-2H3,(H2,7,8,9);(H3,2,3,4);/q;;+2/p-2.
What are the key properties of calcium;N-pentan-3-ylcarbamothioate;carbamothioate?
calcium;N-pentan-3-ylcarbamothioate;carbamothioate has a molecular weight of 262.41 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;N-pentan-3-ylcarbamothioate;carbamothioate is sourced from PubChem (CID 118002371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).