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

C22H24N6OS — CID 3221133

IUPAC1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
SMILESCOCCN(Cc1cc2cc(C)ccc2n2nnnc12)C(=S)Nc1cccc(C)c1
InChIInChI=1S/C22H24N6OS/c1-15-5-4-6-19(12-15)23-22(30)27(9-10-29-3)14-18-13-17-11-16(2)7-8-20(17)28-21(18)24-25-26-28/h4-8,11-13H,9-10,14H2,1-3H3,(H,23,30)
InChIKeyUSZWGNLKEKTCJY-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.74
Rot. Bonds6

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

1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea (PubChem CID 3221133) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
PubChem CID3221133
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
SMILESCOCCN(Cc1cc2cc(C)ccc2n2nnnc12)C(=S)Nc1cccc(C)c1
InChIInChI=1S/C22H24N6OS/c1-15-5-4-6-19(12-15)23-22(30)27(9-10-29-3)14-18-13-17-11-16(2)7-8-20(17)28-21(18)24-25-26-28/h4-8,11-13H,9-10,14H2,1-3H3,(H,23,30)
InChIKeyUSZWGNLKEKTCJY-UHFFFAOYSA-N
XLogP3.74
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methoxyethyl)-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea (CID 3221133) is 1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea is COCCN(Cc1cc2cc(C)ccc2n2nnnc12)C(=S)Nc1cccc(C)c1.
What is the InChIKey of 1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
The InChIKey is USZWGNLKEKTCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-15-5-4-6-19(12-15)23-22(30)27(9-10-29-3)14-18-13-17-11-16(2)7-8-20(17)28-21(18)24-25-26-28/h4-8,11-13H,9-10,14H2,1-3H3,(H,23,30).
What are the key properties of 1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea has a molecular weight of 420.54 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea is sourced from PubChem (CID 3221133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).