2-[[2-[2-[(2-sulfanylphenyl)methylamino]ethylamino]ethylamino]methyl]benzenethiol

C18H25N3S2 — CID 101403260

IUPAC2-[[2-[2-[(2-sulfanylphenyl)methylamino]ethylamino]ethylamino]methyl]benzenethiol
SMILESSc1ccccc1CNCCNCCNCc1ccccc1S
InChIInChI=1S/C18H25N3S2/c22-17-7-3-1-5-15(17)13-20-11-9-19-10-12-21-14-16-6-2-4-8-18(16)23/h1-8,19-23H,9-14H2
InChIKeyVUFVHOJFKTZCRJ-UHFFFAOYSA-N
MW347.55 g/mol
LogP2.73
Rot. Bonds10

About 2-[[2-[2-[(2-sulfanylphenyl)methylamino]ethylamino]ethylamino]methyl]benzenethiol

2-[[2-[2-[(2-sulfanylphenyl)methylamino]ethylamino]ethylamino]methyl]benzenethiol (PubChem CID 101403260) has the molecular formula C18H25N3S2 and a molecular weight of 347.55 g/mol. Its IUPAC name is 2-[[2-[2-[(2-sulfanylphenyl)methylamino]ethylamino]ethylamino]methyl]benzenethiol.

Molecular Properties

Compound Name2-[[2-[2-[(2-sulfanylphenyl)methylamino]ethylamino]ethylamino]methyl]benzenethiol
PubChem CID101403260
Molecular FormulaC18H25N3S2
Molecular Weight347.55 g/mol
Exact Mass347.15
IUPAC Name2-[[2-[2-[(2-sulfanylphenyl)methylamino]ethylamino]ethylamino]methyl]benzenethiol
SMILESSc1ccccc1CNCCNCCNCc1ccccc1S
InChIInChI=1S/C18H25N3S2/c22-17-7-3-1-5-15(17)13-20-11-9-19-10-12-21-14-16-6-2-4-8-18(16)23/h1-8,19-23H,9-14H2
InChIKeyVUFVHOJFKTZCRJ-UHFFFAOYSA-N
XLogP2.73
TPSA36.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[2-[2-[(2-sulfanylphenyl)methylamino]ethylamino]ethylamino]methyl]benzenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-bis[2-(naphthalen-1-ylmethylamino)ethyl]ethane-1,2-diamine
CID 11766966
[(2-sulfanylphenyl)methylamino] formate
CID 139565599
cerium(4+);chloroform;bis(2-[[2-[(2-oxidophenyl)methylamino]ethylamino]methyl]phenolate)
CID 139073271
N'-(naphthalen-1-ylmethyl)-N-[[4-[[2-(naphthalen-1-ylmethylamino)ethylamino]methyl]phenyl]methyl]ethane-1,2-diamine
CID 102025774
3-[[(2-sulfanylphenyl)methylamino]methyl]benzaldehyde
CID 142303725
N'-[[2-[(2-aminoethylamino)methyl]phenyl]methyl]ethane-1,2-diamine
CID 86255808
N'-[(2-chlorophenyl)methyl]-N-(2-phenylethyl)ethane-1,2-diamine
CID 54806960
N-[(2-aminophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 106703486
N-ethyl-N'-[(2-fluorophenyl)methyl]ethane-1,2-diamine
CID 83962888
N'-[4-(naphthalen-1-ylmethylamino)butyl]butane-1,4-diamine
CID 11255033
1-(4-aminophenyl)-2-methyl-3-[(2-sulfanylphenyl)methylamino]-2-[[(2-sulfanylphenyl)methylamino]methyl]propan-1-ol
CID 139627517
[(2-chlorophenyl)methylamino]methanethiol
CID 88942802

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-sulfanylphenyl)methylamino]ethylamino]ethylamino]methyl]benzenethiol?
The IUPAC name of 2-[[2-[2-[(2-sulfanylphenyl)methylamino]ethylamino]ethylamino]methyl]benzenethiol (CID 101403260) is 2-[[2-[2-[(2-sulfanylphenyl)methylamino]ethylamino]ethylamino]methyl]benzenethiol.
What is the SMILES notation for 2-[[2-[2-[(2-sulfanylphenyl)methylamino]ethylamino]ethylamino]methyl]benzenethiol?
The canonical SMILES for 2-[[2-[2-[(2-sulfanylphenyl)methylamino]ethylamino]ethylamino]methyl]benzenethiol is Sc1ccccc1CNCCNCCNCc1ccccc1S.
What is the InChIKey of 2-[[2-[2-[(2-sulfanylphenyl)methylamino]ethylamino]ethylamino]methyl]benzenethiol?
The InChIKey is VUFVHOJFKTZCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3S2/c22-17-7-3-1-5-15(17)13-20-11-9-19-10-12-21-14-16-6-2-4-8-18(16)23/h1-8,19-23H,9-14H2.
What are the key properties of 2-[[2-[2-[(2-sulfanylphenyl)methylamino]ethylamino]ethylamino]methyl]benzenethiol?
2-[[2-[2-[(2-sulfanylphenyl)methylamino]ethylamino]ethylamino]methyl]benzenethiol has a molecular weight of 347.55 g/mol, XLogP of 2.73, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2-sulfanylphenyl)methylamino]ethylamino]ethylamino]methyl]benzenethiol is sourced from PubChem (CID 101403260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).