1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea

C20H27N3OS — CID 1136804

IUPAC1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
SMILESCCNC(=S)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C1CCCC1
InChIInChI=1S/C20H27N3OS/c1-4-21-20(25)23(16-7-5-6-8-16)12-15-11-17-13(2)9-10-14(3)18(17)22-19(15)24/h9-11,16H,4-8,12H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyPUZKXPUPMZWDLM-UHFFFAOYSA-N
MW357.52 g/mol
LogP3.78
Rot. Bonds4

About 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea

1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea (PubChem CID 1136804) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
PubChem CID1136804
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
SMILESCCNC(=S)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C1CCCC1
InChIInChI=1S/C20H27N3OS/c1-4-21-20(25)23(16-7-5-6-8-16)12-15-11-17-13(2)9-10-14(3)18(17)22-19(15)24/h9-11,16H,4-8,12H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyPUZKXPUPMZWDLM-UHFFFAOYSA-N
XLogP3.78
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.78
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-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea?
The IUPAC name of 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea (CID 1136804) is 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea.
What is the SMILES notation for 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea?
The canonical SMILES for 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea is CCNC(=S)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C1CCCC1.
What is the InChIKey of 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea?
The InChIKey is PUZKXPUPMZWDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-4-21-20(25)23(16-7-5-6-8-16)12-15-11-17-13(2)9-10-14(3)18(17)22-19(15)24/h9-11,16H,4-8,12H2,1-3H3,(H,21,25)(H,22,24).
What are the key properties of 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea?
1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea has a molecular weight of 357.52 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea is sourced from PubChem (CID 1136804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).