4-(4-aminobutylidene)-5-ethylideneimidazolidine-2-thione

C9H15N3S — CID 57182746

IUPAC4-(4-aminobutylidene)-5-ethylideneimidazolidine-2-thione
SMILESCC=c1[nH]c(=S)[nH]c1=CCCCN
InChIInChI=1S/C9H15N3S/c1-2-7-8(5-3-4-6-10)12-9(13)11-7/h2,5H,3-4,6,10H2,1H3,(H2,11,12,13)
InChIKeyVOIKAPYQJDNFQO-UHFFFAOYSA-N
MW197.31 g/mol
LogP0.39
Rot. Bonds3

About 4-(4-aminobutylidene)-5-ethylideneimidazolidine-2-thione

4-(4-aminobutylidene)-5-ethylideneimidazolidine-2-thione (PubChem CID 57182746) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is 4-(4-aminobutylidene)-5-ethylideneimidazolidine-2-thione.

Molecular Properties

Compound Name4-(4-aminobutylidene)-5-ethylideneimidazolidine-2-thione
PubChem CID57182746
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name4-(4-aminobutylidene)-5-ethylideneimidazolidine-2-thione
SMILESCC=c1[nH]c(=S)[nH]c1=CCCCN
InChIInChI=1S/C9H15N3S/c1-2-7-8(5-3-4-6-10)12-9(13)11-7/h2,5H,3-4,6,10H2,1H3,(H2,11,12,13)
InChIKeyVOIKAPYQJDNFQO-UHFFFAOYSA-N
XLogP0.39
TPSA57.60 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutylidene)-5-ethylideneimidazolidine-2-thione?
The IUPAC name of 4-(4-aminobutylidene)-5-ethylideneimidazolidine-2-thione (CID 57182746) is 4-(4-aminobutylidene)-5-ethylideneimidazolidine-2-thione.
What is the SMILES notation for 4-(4-aminobutylidene)-5-ethylideneimidazolidine-2-thione?
The canonical SMILES for 4-(4-aminobutylidene)-5-ethylideneimidazolidine-2-thione is CC=c1[nH]c(=S)[nH]c1=CCCCN.
What is the InChIKey of 4-(4-aminobutylidene)-5-ethylideneimidazolidine-2-thione?
The InChIKey is VOIKAPYQJDNFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-2-7-8(5-3-4-6-10)12-9(13)11-7/h2,5H,3-4,6,10H2,1H3,(H2,11,12,13).
What are the key properties of 4-(4-aminobutylidene)-5-ethylideneimidazolidine-2-thione?
4-(4-aminobutylidene)-5-ethylideneimidazolidine-2-thione has a molecular weight of 197.31 g/mol, XLogP of 0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutylidene)-5-ethylideneimidazolidine-2-thione is sourced from PubChem (CID 57182746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).