N-(3-benzylsulfanylpropyl)-N',N'-dicyclohexylpropane-1,3-diamine

C25H42N2S — CID 118585143

IUPACN-(3-benzylsulfanylpropyl)-N',N'-dicyclohexylpropane-1,3-diamine
SMILESc1ccc(CSCCCNCCCN(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C25H42N2S/c1-4-12-23(13-5-1)22-28-21-11-19-26-18-10-20-27(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1,4-5,12-13,24-26H,2-3,6-11,14-22H2
InChIKeyBFSAKTQZTJYDBG-UHFFFAOYSA-N
MW402.69 g/mol
LogP6.26
Rot. Bonds12

About N-(3-benzylsulfanylpropyl)-N',N'-dicyclohexylpropane-1,3-diamine

N-(3-benzylsulfanylpropyl)-N',N'-dicyclohexylpropane-1,3-diamine (PubChem CID 118585143) has the molecular formula C25H42N2S and a molecular weight of 402.69 g/mol. Its IUPAC name is N-(3-benzylsulfanylpropyl)-N',N'-dicyclohexylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(3-benzylsulfanylpropyl)-N',N'-dicyclohexylpropane-1,3-diamine
PubChem CID118585143
Molecular FormulaC25H42N2S
Molecular Weight402.69 g/mol
Exact Mass402.31
IUPAC NameN-(3-benzylsulfanylpropyl)-N',N'-dicyclohexylpropane-1,3-diamine
SMILESc1ccc(CSCCCNCCCN(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C25H42N2S/c1-4-12-23(13-5-1)22-28-21-11-19-26-18-10-20-27(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1,4-5,12-13,24-26H,2-3,6-11,14-22H2
InChIKeyBFSAKTQZTJYDBG-UHFFFAOYSA-N
XLogP6.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.69
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanylpropyl)-N',N'-dicyclohexylpropane-1,3-diamine?
The IUPAC name of N-(3-benzylsulfanylpropyl)-N',N'-dicyclohexylpropane-1,3-diamine (CID 118585143) is N-(3-benzylsulfanylpropyl)-N',N'-dicyclohexylpropane-1,3-diamine.
What is the SMILES notation for N-(3-benzylsulfanylpropyl)-N',N'-dicyclohexylpropane-1,3-diamine?
The canonical SMILES for N-(3-benzylsulfanylpropyl)-N',N'-dicyclohexylpropane-1,3-diamine is c1ccc(CSCCCNCCCN(C2CCCCC2)C2CCCCC2)cc1.
What is the InChIKey of N-(3-benzylsulfanylpropyl)-N',N'-dicyclohexylpropane-1,3-diamine?
The InChIKey is BFSAKTQZTJYDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2S/c1-4-12-23(13-5-1)22-28-21-11-19-26-18-10-20-27(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1,4-5,12-13,24-26H,2-3,6-11,14-22H2.
What are the key properties of N-(3-benzylsulfanylpropyl)-N',N'-dicyclohexylpropane-1,3-diamine?
N-(3-benzylsulfanylpropyl)-N',N'-dicyclohexylpropane-1,3-diamine has a molecular weight of 402.69 g/mol, XLogP of 6.26, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanylpropyl)-N',N'-dicyclohexylpropane-1,3-diamine is sourced from PubChem (CID 118585143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).