[4-[2-[2-[4-(diaminomethyl)phenyl]sulfanylethoxy]ethylsulfanyl]phenyl]methanediamine

C18H26N4OS2 — CID 122182335

IUPAC[4-[2-[2-[4-(diaminomethyl)phenyl]sulfanylethoxy]ethylsulfanyl]phenyl]methanediamine
SMILESNC(N)c1ccc(SCCOCCSc2ccc(C(N)N)cc2)cc1
InChIInChI=1S/C18H26N4OS2/c19-17(20)13-1-5-15(6-2-13)24-11-9-23-10-12-25-16-7-3-14(4-8-16)18(21)22/h1-8,17-18H,9-12,19-22H2
InChIKeyVMUCEGCAQANNFY-UHFFFAOYSA-N
MW378.57 g/mol
LogP2.42
Rot. Bonds10

About [4-[2-[2-[4-(diaminomethyl)phenyl]sulfanylethoxy]ethylsulfanyl]phenyl]methanediamine

[4-[2-[2-[4-(diaminomethyl)phenyl]sulfanylethoxy]ethylsulfanyl]phenyl]methanediamine (PubChem CID 122182335) has the molecular formula C18H26N4OS2 and a molecular weight of 378.57 g/mol. Its IUPAC name is [4-[2-[2-[4-(diaminomethyl)phenyl]sulfanylethoxy]ethylsulfanyl]phenyl]methanediamine.

Molecular Properties

Compound Name[4-[2-[2-[4-(diaminomethyl)phenyl]sulfanylethoxy]ethylsulfanyl]phenyl]methanediamine
PubChem CID122182335
Molecular FormulaC18H26N4OS2
Molecular Weight378.57 g/mol
Exact Mass378.15
IUPAC Name[4-[2-[2-[4-(diaminomethyl)phenyl]sulfanylethoxy]ethylsulfanyl]phenyl]methanediamine
SMILESNC(N)c1ccc(SCCOCCSc2ccc(C(N)N)cc2)cc1
InChIInChI=1S/C18H26N4OS2/c19-17(20)13-1-5-15(6-2-13)24-11-9-23-10-12-25-16-7-3-14(4-8-16)18(21)22/h1-8,17-18H,9-12,19-22H2
InChIKeyVMUCEGCAQANNFY-UHFFFAOYSA-N
XLogP2.42
TPSA113.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.57
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2-(4-Carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide;dihydrochloride
CID 145980465
4-[2-[2-(4-Carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide;hydrochloride
CID 90680842
Benzenemethanamine, 4-((phenylmethyl)thio)-, hydrochloride
CID 3043268
1-{4-[(2-Methoxyethyl)sulfanyl]phenyl}ethan-1-amine hydrochloride
CID 50988599
2-{[4-(Aminomethyl)phenyl]sulfanyl}ethan-1-ol hydrochloride
CID 154577314
4-Amino-methyl phenyl sulfoxide
CID 71197469
Benzenemethanamine, 4-[(phenylmethyl)thio]-
CID 3043269
4-[2-[2-(4-Carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide
CID 58767909
1-{4-[(2-Methoxyethyl)sulfanyl]phenyl}ethan-1-amine
CID 43446173
[3-Fluoro-4-(2-methoxyethylsulfanyl)phenyl]methanamine
CID 43657613
[3-Fluoro-4-(oxan-4-ylsulfanyl)phenyl]methanamine
CID 62996481
2-((4-(Aminomethyl)phenyl)thio)ethan-1-ol
CID 63809276

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[4-(diaminomethyl)phenyl]sulfanylethoxy]ethylsulfanyl]phenyl]methanediamine?
The IUPAC name of [4-[2-[2-[4-(diaminomethyl)phenyl]sulfanylethoxy]ethylsulfanyl]phenyl]methanediamine (CID 122182335) is [4-[2-[2-[4-(diaminomethyl)phenyl]sulfanylethoxy]ethylsulfanyl]phenyl]methanediamine.
What is the SMILES notation for [4-[2-[2-[4-(diaminomethyl)phenyl]sulfanylethoxy]ethylsulfanyl]phenyl]methanediamine?
The canonical SMILES for [4-[2-[2-[4-(diaminomethyl)phenyl]sulfanylethoxy]ethylsulfanyl]phenyl]methanediamine is NC(N)c1ccc(SCCOCCSc2ccc(C(N)N)cc2)cc1.
What is the InChIKey of [4-[2-[2-[4-(diaminomethyl)phenyl]sulfanylethoxy]ethylsulfanyl]phenyl]methanediamine?
The InChIKey is VMUCEGCAQANNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS2/c19-17(20)13-1-5-15(6-2-13)24-11-9-23-10-12-25-16-7-3-14(4-8-16)18(21)22/h1-8,17-18H,9-12,19-22H2.
What are the key properties of [4-[2-[2-[4-(diaminomethyl)phenyl]sulfanylethoxy]ethylsulfanyl]phenyl]methanediamine?
[4-[2-[2-[4-(diaminomethyl)phenyl]sulfanylethoxy]ethylsulfanyl]phenyl]methanediamine has a molecular weight of 378.57 g/mol, XLogP of 2.42, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[4-(diaminomethyl)phenyl]sulfanylethoxy]ethylsulfanyl]phenyl]methanediamine is sourced from PubChem (CID 122182335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).