1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-6-ylthiourea

C17H19N5S — CID 71712868

IUPAC1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-6-ylthiourea
SMILESCc1cncn1CCCNC(=S)Nc1ccc2ncccc2c1
InChIInChI=1S/C17H19N5S/c1-13-11-18-12-22(13)9-3-8-20-17(23)21-15-5-6-16-14(10-15)4-2-7-19-16/h2,4-7,10-12H,3,8-9H2,1H3,(H2,20,21,23)
InChIKeyRSUZUZKBDOAVRK-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.12
Rot. Bonds5

About 1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-6-ylthiourea

1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-6-ylthiourea (PubChem CID 71712868) has the molecular formula C17H19N5S and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-6-ylthiourea.

Molecular Properties

Compound Name1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-6-ylthiourea
PubChem CID71712868
Molecular FormulaC17H19N5S
Molecular Weight325.44 g/mol
Exact Mass325.14
IUPAC Name1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-6-ylthiourea
SMILESCc1cncn1CCCNC(=S)Nc1ccc2ncccc2c1
InChIInChI=1S/C17H19N5S/c1-13-11-18-12-22(13)9-3-8-20-17(23)21-15-5-6-16-14(10-15)4-2-7-19-16/h2,4-7,10-12H,3,8-9H2,1H3,(H2,20,21,23)
InChIKeyRSUZUZKBDOAVRK-UHFFFAOYSA-N
XLogP3.12
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-6-ylthiourea?
The IUPAC name of 1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-6-ylthiourea (CID 71712868) is 1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-6-ylthiourea.
What is the SMILES notation for 1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-6-ylthiourea?
The canonical SMILES for 1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-6-ylthiourea is Cc1cncn1CCCNC(=S)Nc1ccc2ncccc2c1.
What is the InChIKey of 1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-6-ylthiourea?
The InChIKey is RSUZUZKBDOAVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S/c1-13-11-18-12-22(13)9-3-8-20-17(23)21-15-5-6-16-14(10-15)4-2-7-19-16/h2,4-7,10-12H,3,8-9H2,1H3,(H2,20,21,23).
What are the key properties of 1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-6-ylthiourea?
1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-6-ylthiourea has a molecular weight of 325.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-6-ylthiourea is sourced from PubChem (CID 71712868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).