1-cyclopentyl-3-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea

C20H26N6OS — CID 3221114

IUPAC1-cyclopentyl-3-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
SMILESCOCCNC(=S)N(Cc1cc2cc(C)ccc2n2nnnc12)C1CCCC1
InChIInChI=1S/C20H26N6OS/c1-14-7-8-18-15(11-14)12-16(19-22-23-24-26(18)19)13-25(17-5-3-4-6-17)20(28)21-9-10-27-2/h7-8,11-12,17H,3-6,9-10,13H2,1-2H3,(H,21,28)
InChIKeyQQJNEBNEIKEFPM-UHFFFAOYSA-N
MW398.54 g/mol
LogP2.85
Rot. Bonds6

About 1-cyclopentyl-3-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea

1-cyclopentyl-3-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea (PubChem CID 3221114) has the molecular formula C20H26N6OS and a molecular weight of 398.54 g/mol. Its IUPAC name is 1-cyclopentyl-3-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
PubChem CID3221114
Molecular FormulaC20H26N6OS
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC Name1-cyclopentyl-3-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
SMILESCOCCNC(=S)N(Cc1cc2cc(C)ccc2n2nnnc12)C1CCCC1
InChIInChI=1S/C20H26N6OS/c1-14-7-8-18-15(11-14)12-16(19-22-23-24-26(18)19)13-25(17-5-3-4-6-17)20(28)21-9-10-27-2/h7-8,11-12,17H,3-6,9-10,13H2,1-2H3,(H,21,28)
InChIKeyQQJNEBNEIKEFPM-UHFFFAOYSA-N
XLogP2.85
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-cyclopentyl-3-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
The IUPAC name of 1-cyclopentyl-3-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea (CID 3221114) is 1-cyclopentyl-3-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
The canonical SMILES for 1-cyclopentyl-3-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea is COCCNC(=S)N(Cc1cc2cc(C)ccc2n2nnnc12)C1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
The InChIKey is QQJNEBNEIKEFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6OS/c1-14-7-8-18-15(11-14)12-16(19-22-23-24-26(18)19)13-25(17-5-3-4-6-17)20(28)21-9-10-27-2/h7-8,11-12,17H,3-6,9-10,13H2,1-2H3,(H,21,28).
What are the key properties of 1-cyclopentyl-3-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
1-cyclopentyl-3-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea has a molecular weight of 398.54 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea is sourced from PubChem (CID 3221114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).