1-(3-methylbutyl)-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea

C20H28N4OS — CID 6621850

IUPAC1-(3-methylbutyl)-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea
SMILESCc1cc(N2CCOCC2)nc2ccc(NC(=S)NCCC(C)C)cc12
InChIInChI=1S/C20H28N4OS/c1-14(2)6-7-21-20(26)22-16-4-5-18-17(13-16)15(3)12-19(23-18)24-8-10-25-11-9-24/h4-5,12-14H,6-11H2,1-3H3,(H2,21,22,26)
InChIKeyPVXVUJKCLBHIHE-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.71
Rot. Bonds5

About 1-(3-methylbutyl)-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea

1-(3-methylbutyl)-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea (PubChem CID 6621850) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea
PubChem CID6621850
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name1-(3-methylbutyl)-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea
SMILESCc1cc(N2CCOCC2)nc2ccc(NC(=S)NCCC(C)C)cc12
InChIInChI=1S/C20H28N4OS/c1-14(2)6-7-21-20(26)22-16-4-5-18-17(13-16)15(3)12-19(23-18)24-8-10-25-11-9-24/h4-5,12-14H,6-11H2,1-3H3,(H2,21,22,26)
InChIKeyPVXVUJKCLBHIHE-UHFFFAOYSA-N
XLogP3.71
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea?
The IUPAC name of 1-(3-methylbutyl)-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea (CID 6621850) is 1-(3-methylbutyl)-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea.
What is the SMILES notation for 1-(3-methylbutyl)-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea?
The canonical SMILES for 1-(3-methylbutyl)-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea is Cc1cc(N2CCOCC2)nc2ccc(NC(=S)NCCC(C)C)cc12.
What is the InChIKey of 1-(3-methylbutyl)-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea?
The InChIKey is PVXVUJKCLBHIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-14(2)6-7-21-20(26)22-16-4-5-18-17(13-16)15(3)12-19(23-18)24-8-10-25-11-9-24/h4-5,12-14H,6-11H2,1-3H3,(H2,21,22,26).
What are the key properties of 1-(3-methylbutyl)-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea?
1-(3-methylbutyl)-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea has a molecular weight of 372.54 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea is sourced from PubChem (CID 6621850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).