3-pyrrolidin-1-ylpropyl N-(diaminomethylidene)carbamimidothioate

C9H19N5S — CID 83083282

IUPAC3-pyrrolidin-1-ylpropyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCCCN1CCCC1
InChIInChI=1S/C9H19N5S/c10-8(11)13-9(12)15-7-3-6-14-4-1-2-5-14/h1-7H2,(H5,10,11,12,13)
InChIKeyBLTKBXNAVANCKF-UHFFFAOYSA-N
MW229.35 g/mol
LogP0.41
Rot. Bonds4

About 3-pyrrolidin-1-ylpropyl N-(diaminomethylidene)carbamimidothioate

3-pyrrolidin-1-ylpropyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083282) has the molecular formula C9H19N5S and a molecular weight of 229.35 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylpropyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name3-pyrrolidin-1-ylpropyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83083282
Molecular FormulaC9H19N5S
Molecular Weight229.35 g/mol
Exact Mass229.14
IUPAC Name3-pyrrolidin-1-ylpropyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCCCN1CCCC1
InChIInChI=1S/C9H19N5S/c10-8(11)13-9(12)15-7-3-6-14-4-1-2-5-14/h1-7H2,(H5,10,11,12,13)
InChIKeyBLTKBXNAVANCKF-UHFFFAOYSA-N
XLogP0.41
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 50.41
H-Bond Donors ≤ 53
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-pyrrolidin-1-ylbutyl carbamimidothioate
CID 24844039
4-piperidin-1-ylbutyl carbamimidothioate;dihydrobromide
CID 24844033
3-pyrrolidin-1-ylpropyl N'-aminocarbamimidothioate
CID 77060950
(4-morpholin-4-yl-4-oxobutyl) N-(diaminomethylidene)carbamimidothioate
CID 83083008
methyl 4-[N-(diaminomethylidene)carbamimidoyl]sulfanylbutanoate
CID 83083454
3-morpholin-4-ylpropyl carbamimidothioate
CID 21163761
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83083300
2-(trifluoromethylsulfanyl)ethyl N-(diaminomethylidene)carbamimidothioate
CID 104891387
3-morpholin-4-ylpropyl carbamimidothioate;dihydrochloride
CID 155487098
cyclopropylmethyl N-(diaminomethylidene)carbamimidothioate
CID 83082831
2-pyrrolidin-1-ylethylsulfanyl carbamimidate;dihydrochloride
CID 21119542
2-(2-methoxyethoxy)ethyl N-(diaminomethylidene)carbamimidothioate
CID 83083148

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylpropyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of 3-pyrrolidin-1-ylpropyl N-(diaminomethylidene)carbamimidothioate (CID 83083282) is 3-pyrrolidin-1-ylpropyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for 3-pyrrolidin-1-ylpropyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for 3-pyrrolidin-1-ylpropyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCCCN1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ylpropyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is BLTKBXNAVANCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5S/c10-8(11)13-9(12)15-7-3-6-14-4-1-2-5-14/h1-7H2,(H5,10,11,12,13).
What are the key properties of 3-pyrrolidin-1-ylpropyl N-(diaminomethylidene)carbamimidothioate?
3-pyrrolidin-1-ylpropyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 229.35 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylpropyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).