N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamodithioic acid

C18H39N3S2 — CID 175135356

IUPACN,N-dibutylbutan-1-amine;piperidin-1-ylcarbamodithioic acid
SMILESCCCCN(CCCC)CCCC.S=C(S)NN1CCCCC1
InChIInChI=1S/C12H27N.C6H12N2S2/c1-4-7-10-13(11-8-5-2)12-9-6-3;9-6(10)7-8-4-2-1-3-5-8/h4-12H2,1-3H3;1-5H2,(H2,7,9,10)
InChIKeyNBGOTYDAXMFIJK-UHFFFAOYSA-N
MW361.67 g/mol
LogP4.88
Rot. Bonds10

About N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamodithioic acid

N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamodithioic acid (PubChem CID 175135356) has the molecular formula C18H39N3S2 and a molecular weight of 361.67 g/mol. Its IUPAC name is N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamodithioic acid.

Molecular Properties

Compound NameN,N-dibutylbutan-1-amine;piperidin-1-ylcarbamodithioic acid
PubChem CID175135356
Molecular FormulaC18H39N3S2
Molecular Weight361.67 g/mol
Exact Mass361.26
IUPAC NameN,N-dibutylbutan-1-amine;piperidin-1-ylcarbamodithioic acid
SMILESCCCCN(CCCC)CCCC.S=C(S)NN1CCCCC1
InChIInChI=1S/C12H27N.C6H12N2S2/c1-4-7-10-13(11-8-5-2)12-9-6-3;9-6(10)7-8-4-2-1-3-5-8/h4-12H2,1-3H3;1-5H2,(H2,7,9,10)
InChIKeyNBGOTYDAXMFIJK-UHFFFAOYSA-N
XLogP4.88
TPSA18.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.67
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Piperidinylcarbamodithioic acid
CID 3038140
(4-Ethylpiperidin-1-yl)carbamodithioic acid
CID 87358396
N-piperidin-1-ylcarbamodithioate;tributylazanium
CID 153568421
Tetrabutylazanium;triazinane-4,5,6-trithione
CID 175144598
(2,6-Dimethylpiperidin-1-yl)carbamodithioic acid
CID 101529844
(3,5-Dimethylpiperidin-1-yl)carbamodithioic acid
CID 101529850
(Dipentylamino)carbamodithioic acid
CID 158653058

Frequently Asked Questions

What is the IUPAC name of N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamodithioic acid?
The IUPAC name of N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamodithioic acid (CID 175135356) is N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamodithioic acid.
What is the SMILES notation for N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamodithioic acid?
The canonical SMILES for N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamodithioic acid is CCCCN(CCCC)CCCC.S=C(S)NN1CCCCC1.
What is the InChIKey of N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamodithioic acid?
The InChIKey is NBGOTYDAXMFIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C6H12N2S2/c1-4-7-10-13(11-8-5-2)12-9-6-3;9-6(10)7-8-4-2-1-3-5-8/h4-12H2,1-3H3;1-5H2,(H2,7,9,10).
What are the key properties of N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamodithioic acid?
N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamodithioic acid has a molecular weight of 361.67 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutylbutan-1-amine;piperidin-1-ylcarbamodithioic acid is sourced from PubChem (CID 175135356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).