N-ethyl-N-[[5-(5-isothiocyanato-1,3-benzoxazol-2-yl)thiophen-2-yl]methyl]ethanamine;hydrochloride

C17H18ClN3OS2 — CID 12781937

IUPACN-ethyl-N-[[5-(5-isothiocyanato-1,3-benzoxazol-2-yl)thiophen-2-yl]methyl]ethanamine;hydrochloride
SMILESCCN(CC)Cc1ccc(-c2nc3cc(N=C=S)ccc3o2)s1.Cl
InChIInChI=1S/C17H17N3OS2.ClH/c1-3-20(4-2)10-13-6-8-16(23-13)17-19-14-9-12(18-11-22)5-7-15(14)21-17;/h5-9H,3-4,10H2,1-2H3;1H
InChIKeyKKWHDAFHYSSWPR-UHFFFAOYSA-N
MW379.94 g/mol
LogP5.55
Rot. Bonds6

About N-ethyl-N-[[5-(5-isothiocyanato-1,3-benzoxazol-2-yl)thiophen-2-yl]methyl]ethanamine;hydrochloride

N-ethyl-N-[[5-(5-isothiocyanato-1,3-benzoxazol-2-yl)thiophen-2-yl]methyl]ethanamine;hydrochloride (PubChem CID 12781937) has the molecular formula C17H18ClN3OS2 and a molecular weight of 379.94 g/mol. Its IUPAC name is N-ethyl-N-[[5-(5-isothiocyanato-1,3-benzoxazol-2-yl)thiophen-2-yl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-ethyl-N-[[5-(5-isothiocyanato-1,3-benzoxazol-2-yl)thiophen-2-yl]methyl]ethanamine;hydrochloride
PubChem CID12781937
Molecular FormulaC17H18ClN3OS2
Molecular Weight379.94 g/mol
Exact Mass379.06
IUPAC NameN-ethyl-N-[[5-(5-isothiocyanato-1,3-benzoxazol-2-yl)thiophen-2-yl]methyl]ethanamine;hydrochloride
SMILESCCN(CC)Cc1ccc(-c2nc3cc(N=C=S)ccc3o2)s1.Cl
InChIInChI=1S/C17H17N3OS2.ClH/c1-3-20(4-2)10-13-6-8-16(23-13)17-19-14-9-12(18-11-22)5-7-15(14)21-17;/h5-9H,3-4,10H2,1-2H3;1H
InChIKeyKKWHDAFHYSSWPR-UHFFFAOYSA-N
XLogP5.55
TPSA41.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.94
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[5-(5-isothiocyanato-1,3-benzoxazol-2-yl)thiophen-2-yl]methyl]ethanamine;hydrochloride?
The IUPAC name of N-ethyl-N-[[5-(5-isothiocyanato-1,3-benzoxazol-2-yl)thiophen-2-yl]methyl]ethanamine;hydrochloride (CID 12781937) is N-ethyl-N-[[5-(5-isothiocyanato-1,3-benzoxazol-2-yl)thiophen-2-yl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-ethyl-N-[[5-(5-isothiocyanato-1,3-benzoxazol-2-yl)thiophen-2-yl]methyl]ethanamine;hydrochloride?
The canonical SMILES for N-ethyl-N-[[5-(5-isothiocyanato-1,3-benzoxazol-2-yl)thiophen-2-yl]methyl]ethanamine;hydrochloride is CCN(CC)Cc1ccc(-c2nc3cc(N=C=S)ccc3o2)s1.Cl.
What is the InChIKey of N-ethyl-N-[[5-(5-isothiocyanato-1,3-benzoxazol-2-yl)thiophen-2-yl]methyl]ethanamine;hydrochloride?
The InChIKey is KKWHDAFHYSSWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2.ClH/c1-3-20(4-2)10-13-6-8-16(23-13)17-19-14-9-12(18-11-22)5-7-15(14)21-17;/h5-9H,3-4,10H2,1-2H3;1H.
What are the key properties of N-ethyl-N-[[5-(5-isothiocyanato-1,3-benzoxazol-2-yl)thiophen-2-yl]methyl]ethanamine;hydrochloride?
N-ethyl-N-[[5-(5-isothiocyanato-1,3-benzoxazol-2-yl)thiophen-2-yl]methyl]ethanamine;hydrochloride has a molecular weight of 379.94 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[5-(5-isothiocyanato-1,3-benzoxazol-2-yl)thiophen-2-yl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 12781937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).