carbamothioic S-acid;N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamothioic S-acid

C19H42N4O2S2 — CID 175135359

IUPACcarbamothioic S-acid;N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamothioic S-acid
SMILESCCCCN(CCCC)CCCC.NC(=O)S.O=C(S)NN1CCCCC1
InChIInChI=1S/C12H27N.C6H12N2OS.CH3NOS/c1-4-7-10-13(11-8-5-2)12-9-6-3;9-6(10)7-8-4-2-1-3-5-8;2-1(3)4/h4-12H2,1-3H3;1-5H2,(H2,7,9,10);(H3,2,3,4)
InChIKeyQOOQMCJJLCNXLK-UHFFFAOYSA-N
MW422.71 g/mol
LogP4.71
Rot. Bonds10

About carbamothioic S-acid;N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamothioic S-acid

carbamothioic S-acid;N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamothioic S-acid (PubChem CID 175135359) has the molecular formula C19H42N4O2S2 and a molecular weight of 422.71 g/mol. Its IUPAC name is carbamothioic S-acid;N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamothioic S-acid.

Molecular Properties

Compound Namecarbamothioic S-acid;N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamothioic S-acid
PubChem CID175135359
Molecular FormulaC19H42N4O2S2
Molecular Weight422.71 g/mol
Exact Mass422.27
IUPAC Namecarbamothioic S-acid;N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamothioic S-acid
SMILESCCCCN(CCCC)CCCC.NC(=O)S.O=C(S)NN1CCCCC1
InChIInChI=1S/C12H27N.C6H12N2OS.CH3NOS/c1-4-7-10-13(11-8-5-2)12-9-6-3;9-6(10)7-8-4-2-1-3-5-8;2-1(3)4/h4-12H2,1-3H3;1-5H2,(H2,7,9,10);(H3,2,3,4)
InChIKeyQOOQMCJJLCNXLK-UHFFFAOYSA-N
XLogP4.71
TPSA78.67 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.71
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sodium;carbamothioic S-acid;hydride;pyrrolidin-1-ylcarbamothioic S-acid
CID 173274602
4-(dibutylamino)butanamide
CID 57071614
N-(azepan-1-yl)butanamide
CID 67379865
N,N-dibutylbutan-1-amine;propanoic acid
CID 173098736
2-[2-aminoethyl(butyl)amino]-1-piperidin-1-ylethanone
CID 63761864
1-(azepan-1-yl)-2-[butyl(ethyl)amino]ethanone
CID 86910796
3-[2-(dibutylamino)ethylsulfanyl]-1-piperidin-1-ylpropan-1-one
CID 165003526
N,N-dibutylbutan-1-amine;methyl hydrogen carbonate
CID 175024513
3-[hexyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329905
N,N-dibutylbutan-1-amine;hydrogen peroxide
CID 87070191
potassium;carbamothioic S-acid;dibutylcarbamothioic S-acid;hydride
CID 173323063
pyrrolidin-1-ylurea;hydrate
CID 141393036

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamothioic S-acid?
The IUPAC name of carbamothioic S-acid;N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamothioic S-acid (CID 175135359) is carbamothioic S-acid;N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamothioic S-acid.
What is the SMILES notation for carbamothioic S-acid;N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamothioic S-acid?
The canonical SMILES for carbamothioic S-acid;N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamothioic S-acid is CCCCN(CCCC)CCCC.NC(=O)S.O=C(S)NN1CCCCC1.
What is the InChIKey of carbamothioic S-acid;N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamothioic S-acid?
The InChIKey is QOOQMCJJLCNXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C6H12N2OS.CH3NOS/c1-4-7-10-13(11-8-5-2)12-9-6-3;9-6(10)7-8-4-2-1-3-5-8;2-1(3)4/h4-12H2,1-3H3;1-5H2,(H2,7,9,10);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamothioic S-acid?
carbamothioic S-acid;N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamothioic S-acid has a molecular weight of 422.71 g/mol, XLogP of 4.71, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamothioic S-acid is sourced from PubChem (CID 175135359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).