1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea

C19H25N3OS — CID 862685

IUPAC1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
SMILESCNC(=S)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1
InChIInChI=1S/C19H25N3OS/c1-12-8-13(2)17-14(9-12)10-15(18(23)21-17)11-22(19(24)20-3)16-6-4-5-7-16/h8-10,16H,4-7,11H2,1-3H3,(H,20,24)(H,21,23)
InChIKeyZVSDCNJUNROJKR-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.39
Rot. Bonds3

About 1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea

1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea (PubChem CID 862685) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea.

Molecular Properties

Compound Name1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
PubChem CID862685
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
SMILESCNC(=S)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1
InChIInChI=1S/C19H25N3OS/c1-12-8-13(2)17-14(9-12)10-15(18(23)21-17)11-22(19(24)20-3)16-6-4-5-7-16/h8-10,16H,4-7,11H2,1-3H3,(H,20,24)(H,21,23)
InChIKeyZVSDCNJUNROJKR-UHFFFAOYSA-N
XLogP3.39
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea?
The IUPAC name of 1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea (CID 862685) is 1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea.
What is the SMILES notation for 1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea?
The canonical SMILES for 1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea is CNC(=S)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1.
What is the InChIKey of 1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea?
The InChIKey is ZVSDCNJUNROJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-12-8-13(2)17-14(9-12)10-15(18(23)21-17)11-22(19(24)20-3)16-6-4-5-7-16/h8-10,16H,4-7,11H2,1-3H3,(H,20,24)(H,21,23).
What are the key properties of 1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea?
1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea has a molecular weight of 343.50 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea is sourced from PubChem (CID 862685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).