4-pyrrolidin-1-ylbutyl carbamimidothioate

C9H19N3S — CID 24844039

IUPAC4-pyrrolidin-1-ylbutyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCCN1CCCC1
InChIInChI=1S/C9H19N3S/c10-9(11)13-8-4-3-7-12-5-1-2-6-12/h1-8H2,(H3,10,11)
InChIKeyKDVHPZNRXRINBO-UHFFFAOYSA-N
MW201.34 g/mol
LogP1.49
Rot. Bonds5

About 4-pyrrolidin-1-ylbutyl carbamimidothioate

4-pyrrolidin-1-ylbutyl carbamimidothioate (PubChem CID 24844039) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is 4-pyrrolidin-1-ylbutyl carbamimidothioate.

Molecular Properties

Compound Name4-pyrrolidin-1-ylbutyl carbamimidothioate
PubChem CID24844039
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Name4-pyrrolidin-1-ylbutyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCCN1CCCC1
InChIInChI=1S/C9H19N3S/c10-9(11)13-8-4-3-7-12-5-1-2-6-12/h1-8H2,(H3,10,11)
InChIKeyKDVHPZNRXRINBO-UHFFFAOYSA-N
XLogP1.49
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-piperidin-1-ylbutyl carbamimidothioate;dihydrobromide
CID 24844033
3-morpholin-4-ylpropyl carbamimidothioate
CID 21163761
3-morpholin-4-ylpropyl carbamimidothioate;dihydrochloride
CID 155487098
3-pyrrolidin-1-ylpropyl N-(diaminomethylidene)carbamimidothioate
CID 83083282
tert-butyl 4-(3-carbamimidoylsulfanylpropyl)piperazine-1-carboxylate
CID 118887382
3-pyrrolidin-1-ylpropyl N'-aminocarbamimidothioate
CID 77060950
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
2-pyrrolidin-1-ylethylsulfanyl carbamimidate;dihydrochloride
CID 21119542
6-(diaminomethylideneamino)hexyl carbamimidothioate;hydrobromide
CID 45263460
4-(dimethylamino)butyl carbamimidothioate;dihydrobromide
CID 24836319
6-(3-methyl-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl)hexyl carbamimidothioate
CID 88782676
11-pyrrolidin-1-ylundecanamide
CID 175975624

Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-ylbutyl carbamimidothioate?
The IUPAC name of 4-pyrrolidin-1-ylbutyl carbamimidothioate (CID 24844039) is 4-pyrrolidin-1-ylbutyl carbamimidothioate.
What is the SMILES notation for 4-pyrrolidin-1-ylbutyl carbamimidothioate?
The canonical SMILES for 4-pyrrolidin-1-ylbutyl carbamimidothioate is [H]/N=C(\N)SCCCCN1CCCC1.
What is the InChIKey of 4-pyrrolidin-1-ylbutyl carbamimidothioate?
The InChIKey is KDVHPZNRXRINBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c10-9(11)13-8-4-3-7-12-5-1-2-6-12/h1-8H2,(H3,10,11).
What are the key properties of 4-pyrrolidin-1-ylbutyl carbamimidothioate?
4-pyrrolidin-1-ylbutyl carbamimidothioate has a molecular weight of 201.34 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-ylbutyl carbamimidothioate is sourced from PubChem (CID 24844039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).