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

C17H19N5S — CID 71713008

IUPAC1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-5-ylthiourea
SMILESCc1cncn1CCCNC(=S)Nc1cccc2ncccc12
InChIInChI=1S/C17H19N5S/c1-13-11-18-12-22(13)10-4-9-20-17(23)21-16-7-2-6-15-14(16)5-3-8-19-15/h2-3,5-8,11-12H,4,9-10H2,1H3,(H2,20,21,23)
InChIKeyVDSGHROVXGCVDP-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.12
Rot. Bonds5

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

1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-5-ylthiourea (PubChem CID 71713008) 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-5-ylthiourea.

Molecular Properties

Compound Name1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-5-ylthiourea
PubChem CID71713008
Molecular FormulaC17H19N5S
Molecular Weight325.44 g/mol
Exact Mass325.14
IUPAC Name1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-5-ylthiourea
SMILESCc1cncn1CCCNC(=S)Nc1cccc2ncccc12
InChIInChI=1S/C17H19N5S/c1-13-11-18-12-22(13)10-4-9-20-17(23)21-16-7-2-6-15-14(16)5-3-8-19-15/h2-3,5-8,11-12H,4,9-10H2,1H3,(H2,20,21,23)
InChIKeyVDSGHROVXGCVDP-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-5-ylthiourea?
The IUPAC name of 1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-5-ylthiourea (CID 71713008) is 1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-5-ylthiourea.
What is the SMILES notation for 1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-5-ylthiourea?
The canonical SMILES for 1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-5-ylthiourea is Cc1cncn1CCCNC(=S)Nc1cccc2ncccc12.
What is the InChIKey of 1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-5-ylthiourea?
The InChIKey is VDSGHROVXGCVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S/c1-13-11-18-12-22(13)10-4-9-20-17(23)21-16-7-2-6-15-14(16)5-3-8-19-15/h2-3,5-8,11-12H,4,9-10H2,1H3,(H2,20,21,23).
What are the key properties of 1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-5-ylthiourea?
1-[3-(5-methylimidazol-1-yl)propyl]-3-quinolin-5-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-5-ylthiourea is sourced from PubChem (CID 71713008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).