N-[1-(4-propan-2-ylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine

C17H24N2S2 — CID 64626706

IUPACN-[1-(4-propan-2-ylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSc1nccs1)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H24N2S2/c1-4-9-18-16(12-21-17-19-10-11-20-17)15-7-5-14(6-8-15)13(2)3/h5-8,10-11,13,16,18H,4,9,12H2,1-3H3
InChIKeySIOVTYOFQLOZRC-UHFFFAOYSA-N
MW320.53 g/mol
LogP5.10
Rot. Bonds8

About N-[1-(4-propan-2-ylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine

N-[1-(4-propan-2-ylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine (PubChem CID 64626706) has the molecular formula C17H24N2S2 and a molecular weight of 320.53 g/mol. Its IUPAC name is N-[1-(4-propan-2-ylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-propan-2-ylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine
PubChem CID64626706
Molecular FormulaC17H24N2S2
Molecular Weight320.53 g/mol
Exact Mass320.14
IUPAC NameN-[1-(4-propan-2-ylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSc1nccs1)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H24N2S2/c1-4-9-18-16(12-21-17-19-10-11-20-17)15-7-5-14(6-8-15)13(2)3/h5-8,10-11,13,16,18H,4,9,12H2,1-3H3
InChIKeySIOVTYOFQLOZRC-UHFFFAOYSA-N
XLogP5.10
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-propan-2-ylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4-propan-2-ylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine (CID 64626706) is N-[1-(4-propan-2-ylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-propan-2-ylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-propan-2-ylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine is CCCNC(CSc1nccs1)c1ccc(C(C)C)cc1.
What is the InChIKey of N-[1-(4-propan-2-ylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine?
The InChIKey is SIOVTYOFQLOZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S2/c1-4-9-18-16(12-21-17-19-10-11-20-17)15-7-5-14(6-8-15)13(2)3/h5-8,10-11,13,16,18H,4,9,12H2,1-3H3.
What are the key properties of N-[1-(4-propan-2-ylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine?
N-[1-(4-propan-2-ylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine has a molecular weight of 320.53 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-propan-2-ylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine is sourced from PubChem (CID 64626706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).