N-(4-butylsulfanylphenyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrochloride

C13H19ClN2S2 — CID 24846776

IUPACN-(4-butylsulfanylphenyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrochloride
SMILESCCCCSc1ccc(NC2=NCCS2)cc1.Cl
InChIInChI=1S/C13H18N2S2.ClH/c1-2-3-9-16-12-6-4-11(5-7-12)15-13-14-8-10-17-13;/h4-7H,2-3,8-10H2,1H3,(H,14,15);1H
InChIKeyWISSVSHXMSEQRT-UHFFFAOYSA-N
MW302.90 g/mol
LogP4.52
Rot. Bonds5

About N-(4-butylsulfanylphenyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrochloride

N-(4-butylsulfanylphenyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrochloride (PubChem CID 24846776) has the molecular formula C13H19ClN2S2 and a molecular weight of 302.90 g/mol. Its IUPAC name is N-(4-butylsulfanylphenyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrochloride.

Molecular Properties

Compound NameN-(4-butylsulfanylphenyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrochloride
PubChem CID24846776
Molecular FormulaC13H19ClN2S2
Molecular Weight302.90 g/mol
Exact Mass302.07
IUPAC NameN-(4-butylsulfanylphenyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrochloride
SMILESCCCCSc1ccc(NC2=NCCS2)cc1.Cl
InChIInChI=1S/C13H18N2S2.ClH/c1-2-3-9-16-12-6-4-11(5-7-12)15-13-14-8-10-17-13;/h4-7H,2-3,8-10H2,1H3,(H,14,15);1H
InChIKeyWISSVSHXMSEQRT-UHFFFAOYSA-N
XLogP4.52
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.90
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-butylsulfanylphenyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrochloride?
The IUPAC name of N-(4-butylsulfanylphenyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrochloride (CID 24846776) is N-(4-butylsulfanylphenyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrochloride.
What is the SMILES notation for N-(4-butylsulfanylphenyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrochloride?
The canonical SMILES for N-(4-butylsulfanylphenyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrochloride is CCCCSc1ccc(NC2=NCCS2)cc1.Cl.
What is the InChIKey of N-(4-butylsulfanylphenyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrochloride?
The InChIKey is WISSVSHXMSEQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S2.ClH/c1-2-3-9-16-12-6-4-11(5-7-12)15-13-14-8-10-17-13;/h4-7H,2-3,8-10H2,1H3,(H,14,15);1H.
What are the key properties of N-(4-butylsulfanylphenyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrochloride?
N-(4-butylsulfanylphenyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrochloride has a molecular weight of 302.90 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylsulfanylphenyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrochloride is sourced from PubChem (CID 24846776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).