1-cyclopentyl-3-ethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C19H25N3OS — CID 863656

IUPAC1-cyclopentyl-3-ethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCNC(=S)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1
InChIInChI=1S/C19H25N3OS/c1-3-20-19(24)22(16-9-4-5-10-16)12-15-11-14-8-6-7-13(2)17(14)21-18(15)23/h6-8,11,16H,3-5,9-10,12H2,1-2H3,(H,20,24)(H,21,23)
InChIKeyRKFDVHGLHXFSGE-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.48
Rot. Bonds4

About 1-cyclopentyl-3-ethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

1-cyclopentyl-3-ethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 863656) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 1-cyclopentyl-3-ethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-ethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID863656
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name1-cyclopentyl-3-ethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCNC(=S)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1
InChIInChI=1S/C19H25N3OS/c1-3-20-19(24)22(16-9-4-5-10-16)12-15-11-14-8-6-7-13(2)17(14)21-18(15)23/h6-8,11,16H,3-5,9-10,12H2,1-2H3,(H,20,24)(H,21,23)
InChIKeyRKFDVHGLHXFSGE-UHFFFAOYSA-N
XLogP3.48
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.48
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-3-ethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 1-cyclopentyl-3-ethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 863656) is 1-cyclopentyl-3-ethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-ethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 1-cyclopentyl-3-ethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is CCNC(=S)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-ethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is RKFDVHGLHXFSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-3-20-19(24)22(16-9-4-5-10-16)12-15-11-14-8-6-7-13(2)17(14)21-18(15)23/h6-8,11,16H,3-5,9-10,12H2,1-2H3,(H,20,24)(H,21,23).
What are the key properties of 1-cyclopentyl-3-ethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
1-cyclopentyl-3-ethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 343.50 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-ethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 863656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).