[2-(ethylamino)phenyl]-(1H-imidazol-2-yl)methanethiol

C12H15N3S — CID 57090360

IUPAC[2-(ethylamino)phenyl]-(1H-imidazol-2-yl)methanethiol
SMILESCCNc1ccccc1C(S)c1ncc[nH]1
InChIInChI=1S/C12H15N3S/c1-2-13-10-6-4-3-5-9(10)11(16)12-14-7-8-15-12/h3-8,11,13,16H,2H2,1H3,(H,14,15)
InChIKeyIETDKZCGTWVSAX-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.86
Rot. Bonds4

About [2-(ethylamino)phenyl]-(1H-imidazol-2-yl)methanethiol

[2-(ethylamino)phenyl]-(1H-imidazol-2-yl)methanethiol (PubChem CID 57090360) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is [2-(ethylamino)phenyl]-(1H-imidazol-2-yl)methanethiol.

Molecular Properties

Compound Name[2-(ethylamino)phenyl]-(1H-imidazol-2-yl)methanethiol
PubChem CID57090360
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name[2-(ethylamino)phenyl]-(1H-imidazol-2-yl)methanethiol
SMILESCCNc1ccccc1C(S)c1ncc[nH]1
InChIInChI=1S/C12H15N3S/c1-2-13-10-6-4-3-5-9(10)11(16)12-14-7-8-15-12/h3-8,11,13,16H,2H2,1H3,(H,14,15)
InChIKeyIETDKZCGTWVSAX-UHFFFAOYSA-N
XLogP2.86
TPSA40.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(ethylamino)phenyl]-(1H-imidazol-2-yl)methanethiol?
The IUPAC name of [2-(ethylamino)phenyl]-(1H-imidazol-2-yl)methanethiol (CID 57090360) is [2-(ethylamino)phenyl]-(1H-imidazol-2-yl)methanethiol.
What is the SMILES notation for [2-(ethylamino)phenyl]-(1H-imidazol-2-yl)methanethiol?
The canonical SMILES for [2-(ethylamino)phenyl]-(1H-imidazol-2-yl)methanethiol is CCNc1ccccc1C(S)c1ncc[nH]1.
What is the InChIKey of [2-(ethylamino)phenyl]-(1H-imidazol-2-yl)methanethiol?
The InChIKey is IETDKZCGTWVSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-2-13-10-6-4-3-5-9(10)11(16)12-14-7-8-15-12/h3-8,11,13,16H,2H2,1H3,(H,14,15).
What are the key properties of [2-(ethylamino)phenyl]-(1H-imidazol-2-yl)methanethiol?
[2-(ethylamino)phenyl]-(1H-imidazol-2-yl)methanethiol has a molecular weight of 233.34 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylamino)phenyl]-(1H-imidazol-2-yl)methanethiol is sourced from PubChem (CID 57090360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).