3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate;hydrochloride

C19H31Cl2N3S — CID 73351150

IUPAC3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate;hydrochloride
SMILESCl.N/C(=N/CCCCc1ccc(Cl)cc1)SCCCN1CCCCC1
InChIInChI=1S/C19H30ClN3S.ClH/c20-18-10-8-17(9-11-18)7-2-3-12-22-19(21)24-16-6-15-23-13-4-1-5-14-23;/h8-11H,1-7,12-16H2,(H2,21,22);1H
InChIKeyBVWNOIVCPIMQND-UHFFFAOYSA-N
MW404.45 g/mol
LogP5.01
Rot. Bonds9

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

3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate;hydrochloride (PubChem CID 73351150) has the molecular formula C19H31Cl2N3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate;hydrochloride
PubChem CID73351150
Molecular FormulaC19H31Cl2N3S
Molecular Weight404.45 g/mol
Exact Mass403.16
IUPAC Name3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate;hydrochloride
SMILESCl.N/C(=N/CCCCc1ccc(Cl)cc1)SCCCN1CCCCC1
InChIInChI=1S/C19H30ClN3S.ClH/c20-18-10-8-17(9-11-18)7-2-3-12-22-19(21)24-16-6-15-23-13-4-1-5-14-23;/h8-11H,1-7,12-16H2,(H2,21,22);1H
InChIKeyBVWNOIVCPIMQND-UHFFFAOYSA-N
XLogP5.01
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.45
LogP ≤ 55.01
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-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate;hydrochloride?
The IUPAC name of 3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate;hydrochloride (CID 73351150) is 3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate;hydrochloride.
What is the SMILES notation for 3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate;hydrochloride?
The canonical SMILES for 3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate;hydrochloride is Cl.N/C(=N/CCCCc1ccc(Cl)cc1)SCCCN1CCCCC1.
What is the InChIKey of 3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate;hydrochloride?
The InChIKey is BVWNOIVCPIMQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN3S.ClH/c20-18-10-8-17(9-11-18)7-2-3-12-22-19(21)24-16-6-15-23-13-4-1-5-14-23;/h8-11H,1-7,12-16H2,(H2,21,22);1H.
What are the key properties of 3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate;hydrochloride?
3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate;hydrochloride has a molecular weight of 404.45 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate;hydrochloride is sourced from PubChem (CID 73351150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).