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

C16H25Cl2N3OS — CID 73346570

IUPAC3-morpholin-4-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride
SMILESCl.N/C(=N/CCc1ccc(Cl)cc1)SCCCN1CCOCC1
InChIInChI=1S/C16H24ClN3OS.ClH/c17-15-4-2-14(3-5-15)6-7-19-16(18)22-13-1-8-20-9-11-21-12-10-20;/h2-5H,1,6-13H2,(H2,18,19);1H
InChIKeyZKXHQARPLVNSLS-UHFFFAOYSA-N
MW378.37 g/mol
LogP3.07
Rot. Bonds7

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

3-morpholin-4-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride (PubChem CID 73346570) has the molecular formula C16H25Cl2N3OS and a molecular weight of 378.37 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride
PubChem CID73346570
Molecular FormulaC16H25Cl2N3OS
Molecular Weight378.37 g/mol
Exact Mass377.11
IUPAC Name3-morpholin-4-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride
SMILESCl.N/C(=N/CCc1ccc(Cl)cc1)SCCCN1CCOCC1
InChIInChI=1S/C16H24ClN3OS.ClH/c17-15-4-2-14(3-5-15)6-7-19-16(18)22-13-1-8-20-9-11-21-12-10-20;/h2-5H,1,6-13H2,(H2,18,19);1H
InChIKeyZKXHQARPLVNSLS-UHFFFAOYSA-N
XLogP3.07
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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
3-morpholin-4-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
CID 73348062
3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate
CID 72546759
3-piperidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate
CID 10314270
3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate
CID 72546519
3-morpholin-4-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate
CID 72546520
3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate
CID 72546757
3-piperidin-1-ylpropyl N'-[3-(4-chlorophenyl)propyl]carbamimidothioate
CID 72546758

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride?
The IUPAC name of 3-morpholin-4-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride (CID 73346570) is 3-morpholin-4-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride.
What is the SMILES notation for 3-morpholin-4-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride?
The canonical SMILES for 3-morpholin-4-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride is Cl.N/C(=N/CCc1ccc(Cl)cc1)SCCCN1CCOCC1.
What is the InChIKey of 3-morpholin-4-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride?
The InChIKey is ZKXHQARPLVNSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3OS.ClH/c17-15-4-2-14(3-5-15)6-7-19-16(18)22-13-1-8-20-9-11-21-12-10-20;/h2-5H,1,6-13H2,(H2,18,19);1H.
What are the key properties of 3-morpholin-4-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride?
3-morpholin-4-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride has a molecular weight of 378.37 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride is sourced from PubChem (CID 73346570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).