1-[4-[ethyl(2-sulfanylpropyl)amino]phenyl]propane-2-thiol

C14H23NS2 — CID 87203163

IUPAC1-[4-[ethyl(2-sulfanylpropyl)amino]phenyl]propane-2-thiol
SMILESCCN(CC(C)S)c1ccc(CC(C)S)cc1
InChIInChI=1S/C14H23NS2/c1-4-15(10-12(3)17)14-7-5-13(6-8-14)9-11(2)16/h5-8,11-12,16-17H,4,9-10H2,1-3H3
InChIKeyIAHBPWAESZPTAE-UHFFFAOYSA-N
MW269.48 g/mol
LogP3.69
Rot. Bonds6

About 1-[4-[ethyl(2-sulfanylpropyl)amino]phenyl]propane-2-thiol

1-[4-[ethyl(2-sulfanylpropyl)amino]phenyl]propane-2-thiol (PubChem CID 87203163) has the molecular formula C14H23NS2 and a molecular weight of 269.48 g/mol. Its IUPAC name is 1-[4-[ethyl(2-sulfanylpropyl)amino]phenyl]propane-2-thiol.

Molecular Properties

Compound Name1-[4-[ethyl(2-sulfanylpropyl)amino]phenyl]propane-2-thiol
PubChem CID87203163
Molecular FormulaC14H23NS2
Molecular Weight269.48 g/mol
Exact Mass269.13
IUPAC Name1-[4-[ethyl(2-sulfanylpropyl)amino]phenyl]propane-2-thiol
SMILESCCN(CC(C)S)c1ccc(CC(C)S)cc1
InChIInChI=1S/C14H23NS2/c1-4-15(10-12(3)17)14-7-5-13(6-8-14)9-11(2)16/h5-8,11-12,16-17H,4,9-10H2,1-3H3
InChIKeyIAHBPWAESZPTAE-UHFFFAOYSA-N
XLogP3.69
TPSA3.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[ethyl(2-sulfanylpropyl)amino]phenyl]propane-2-thiol?
The IUPAC name of 1-[4-[ethyl(2-sulfanylpropyl)amino]phenyl]propane-2-thiol (CID 87203163) is 1-[4-[ethyl(2-sulfanylpropyl)amino]phenyl]propane-2-thiol.
What is the SMILES notation for 1-[4-[ethyl(2-sulfanylpropyl)amino]phenyl]propane-2-thiol?
The canonical SMILES for 1-[4-[ethyl(2-sulfanylpropyl)amino]phenyl]propane-2-thiol is CCN(CC(C)S)c1ccc(CC(C)S)cc1.
What is the InChIKey of 1-[4-[ethyl(2-sulfanylpropyl)amino]phenyl]propane-2-thiol?
The InChIKey is IAHBPWAESZPTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS2/c1-4-15(10-12(3)17)14-7-5-13(6-8-14)9-11(2)16/h5-8,11-12,16-17H,4,9-10H2,1-3H3.
What are the key properties of 1-[4-[ethyl(2-sulfanylpropyl)amino]phenyl]propane-2-thiol?
1-[4-[ethyl(2-sulfanylpropyl)amino]phenyl]propane-2-thiol has a molecular weight of 269.48 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[ethyl(2-sulfanylpropyl)amino]phenyl]propane-2-thiol is sourced from PubChem (CID 87203163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).