3-pyrrolidin-1-ylpropyl N'-aminocarbamimidothioate

C8H18N4S — CID 77060950

IUPAC3-pyrrolidin-1-ylpropyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCCCN1CCCC1
InChIInChI=1S/C8H18N4S/c9-8(11-10)13-7-3-6-12-4-1-2-5-12/h1-7,10H2,(H2,9,11)
InChIKeyUVGZRKMXKSIGDQ-UHFFFAOYSA-N
MW202.33 g/mol
LogP0.39
Rot. Bonds4

About 3-pyrrolidin-1-ylpropyl N'-aminocarbamimidothioate

3-pyrrolidin-1-ylpropyl N'-aminocarbamimidothioate (PubChem CID 77060950) has the molecular formula C8H18N4S and a molecular weight of 202.33 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylpropyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name3-pyrrolidin-1-ylpropyl N'-aminocarbamimidothioate
PubChem CID77060950
Molecular FormulaC8H18N4S
Molecular Weight202.33 g/mol
Exact Mass202.13
IUPAC Name3-pyrrolidin-1-ylpropyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCCCN1CCCC1
InChIInChI=1S/C8H18N4S/c9-8(11-10)13-7-3-6-12-4-1-2-5-12/h1-7,10H2,(H2,9,11)
InChIKeyUVGZRKMXKSIGDQ-UHFFFAOYSA-N
XLogP0.39
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.33
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-C-aminocarbonohydrazonoyl]sulfanylpropyl N'-aminocarbamimidothioate
CID 5473868
2-morpholin-4-ylethyl N'-aminocarbamimidothioate
CID 77060850
3-pyrrolidin-1-ylpropyl N-(diaminomethylidene)carbamimidothioate
CID 83083282
4-pyrrolidin-1-ylbutyl carbamimidothioate
CID 24844039
4-piperidin-1-ylbutyl carbamimidothioate;dihydrobromide
CID 24844033
3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate
CID 72546762
2-(3-pyrrolidin-1-ylpropylamino)guanidine
CID 90844652
3-piperidin-1-ylpropyl thiohypochlorite
CID 22894470
2-(3-piperidin-1-ylpropylamino)guanidine
CID 91228710
1-hydroxy-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 62991903
N'-(3-pyrrolidin-1-ylpropyl)azepane-1-carboximidamide
CID 86779268
N'-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111034812

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylpropyl N'-aminocarbamimidothioate?
The IUPAC name of 3-pyrrolidin-1-ylpropyl N'-aminocarbamimidothioate (CID 77060950) is 3-pyrrolidin-1-ylpropyl N'-aminocarbamimidothioate.
What is the SMILES notation for 3-pyrrolidin-1-ylpropyl N'-aminocarbamimidothioate?
The canonical SMILES for 3-pyrrolidin-1-ylpropyl N'-aminocarbamimidothioate is NN=C(N)SCCCN1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ylpropyl N'-aminocarbamimidothioate?
The InChIKey is UVGZRKMXKSIGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4S/c9-8(11-10)13-7-3-6-12-4-1-2-5-12/h1-7,10H2,(H2,9,11).
What are the key properties of 3-pyrrolidin-1-ylpropyl N'-aminocarbamimidothioate?
3-pyrrolidin-1-ylpropyl N'-aminocarbamimidothioate has a molecular weight of 202.33 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylpropyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77060950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).