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

C15H23Cl2N3S — CID 73357178

IUPAC3-pyrrolidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
SMILESCl.N/C(=N/Cc1ccc(Cl)cc1)SCCCN1CCCC1
InChIInChI=1S/C15H22ClN3S.ClH/c16-14-6-4-13(5-7-14)12-18-15(17)20-11-3-10-19-8-1-2-9-19;/h4-7H,1-3,8-12H2,(H2,17,18);1H
InChIKeyCQSXVXNFTRDESP-UHFFFAOYSA-N
MW348.34 g/mol
LogP3.80
Rot. Bonds6

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

3-pyrrolidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride (PubChem CID 73357178) has the molecular formula C15H23Cl2N3S and a molecular weight of 348.34 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name3-pyrrolidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
PubChem CID73357178
Molecular FormulaC15H23Cl2N3S
Molecular Weight348.34 g/mol
Exact Mass347.10
IUPAC Name3-pyrrolidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
SMILESCl.N/C(=N/Cc1ccc(Cl)cc1)SCCCN1CCCC1
InChIInChI=1S/C15H22ClN3S.ClH/c16-14-6-4-13(5-7-14)12-18-15(17)20-11-3-10-19-8-1-2-9-19;/h4-7H,1-3,8-12H2,(H2,17,18);1H
InChIKeyCQSXVXNFTRDESP-UHFFFAOYSA-N
XLogP3.80
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 53.80
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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Related Compounds

2-(4-Chlorophenyl)thiazolidine
CID 98271
3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate;hydrochloride
CID 73351150
3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride
CID 73354130
3-piperidin-1-ylpropyl N'-[3-(4-chlorophenyl)propyl]carbamimidothioate;hydrochloride
CID 73354131
3-piperidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
CID 73355647
3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride
CID 73357180
Thiazolamine, 4,5-dihydro-N-((4-chlorophenyl)methyl)-
CID 1214898
2-Thiazoline, 2-((o-chlorobenzyl)amino)-
CID 3055295
3-morpholin-4-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
CID 73348062
3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
CID 73349595
3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
CID 73349596
2-(4-Chlorophenyl)-2,3-dimethyl-1,3-thiazolidine
CID 3050893

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride?
The IUPAC name of 3-pyrrolidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride (CID 73357178) is 3-pyrrolidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride.
What is the SMILES notation for 3-pyrrolidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride?
The canonical SMILES for 3-pyrrolidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride is Cl.N/C(=N/Cc1ccc(Cl)cc1)SCCCN1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride?
The InChIKey is CQSXVXNFTRDESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3S.ClH/c16-14-6-4-13(5-7-14)12-18-15(17)20-11-3-10-19-8-1-2-9-19;/h4-7H,1-3,8-12H2,(H2,17,18);1H.
What are the key properties of 3-pyrrolidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride?
3-pyrrolidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride has a molecular weight of 348.34 g/mol, XLogP of 3.80, 6 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'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride is sourced from PubChem (CID 73357178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).