3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate

C16H24ClN3S — CID 72546519

IUPAC3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate
SMILESN/C(=N/CCc1ccc(Cl)cc1)SCCCN1CCCC1
InChIInChI=1S/C16H24ClN3S/c17-15-6-4-14(5-7-15)8-9-19-16(18)21-13-3-12-20-10-1-2-11-20/h4-7H,1-3,8-13H2,(H2,18,19)
InChIKeyMEFRYVMTAZKWAB-UHFFFAOYSA-N
MW325.91 g/mol
LogP3.42
Rot. Bonds7

About 3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate

3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate (PubChem CID 72546519) has the molecular formula C16H24ClN3S and a molecular weight of 325.91 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate.

Molecular Properties

Compound Name3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate
PubChem CID72546519
Molecular FormulaC16H24ClN3S
Molecular Weight325.91 g/mol
Exact Mass325.14
IUPAC Name3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate
SMILESN/C(=N/CCc1ccc(Cl)cc1)SCCCN1CCCC1
InChIInChI=1S/C16H24ClN3S/c17-15-6-4-14(5-7-15)8-9-19-16(18)21-13-3-12-20-10-1-2-11-20/h4-7H,1-3,8-13H2,(H2,18,19)
InChIKeyMEFRYVMTAZKWAB-UHFFFAOYSA-N
XLogP3.42
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.91
LogP ≤ 53.42
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate?
The IUPAC name of 3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate (CID 72546519) is 3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate.
What is the SMILES notation for 3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate?
The canonical SMILES for 3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate is N/C(=N/CCc1ccc(Cl)cc1)SCCCN1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate?
The InChIKey is MEFRYVMTAZKWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3S/c17-15-6-4-14(5-7-15)8-9-19-16(18)21-13-3-12-20-10-1-2-11-20/h4-7H,1-3,8-13H2,(H2,18,19).
What are the key properties of 3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate?
3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate has a molecular weight of 325.91 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate is sourced from PubChem (CID 72546519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).