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

C16H25Cl2N3S — CID 73354130

IUPAC3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride
SMILESCl.N/C(=N/CCc1ccc(Cl)cc1)SCCCN1CCCC1
InChIInChI=1S/C16H24ClN3S.ClH/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);1H
InChIKeyXXEGDHKOYNEGQG-UHFFFAOYSA-N
MW362.37 g/mol
LogP3.84
Rot. Bonds7

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

3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride (PubChem CID 73354130) has the molecular formula C16H25Cl2N3S and a molecular weight of 362.37 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride
PubChem CID73354130
Molecular FormulaC16H25Cl2N3S
Molecular Weight362.37 g/mol
Exact Mass361.11
IUPAC Name3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride
SMILESCl.N/C(=N/CCc1ccc(Cl)cc1)SCCCN1CCCC1
InChIInChI=1S/C16H24ClN3S.ClH/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);1H
InChIKeyXXEGDHKOYNEGQG-UHFFFAOYSA-N
XLogP3.84
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 53.84
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;hydrochloride?
The IUPAC name of 3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride (CID 73354130) is 3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride.
What is the SMILES notation for 3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride?
The canonical SMILES for 3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride is Cl.N/C(=N/CCc1ccc(Cl)cc1)SCCCN1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride?
The InChIKey is XXEGDHKOYNEGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3S.ClH/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);1H.
What are the key properties of 3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride?
3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride has a molecular weight of 362.37 g/mol, XLogP of 3.84, 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;hydrochloride is sourced from PubChem (CID 73354130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).