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

C21H21ClN6OS — CID 43814742

IUPAC3-(2-chlorophenyl)-1-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
SMILESCOCCN(Cc1cc2cc(C)ccc2n2nnnc12)C(=S)Nc1ccccc1Cl
InChIInChI=1S/C21H21ClN6OS/c1-14-7-8-19-15(11-14)12-16(20-24-25-26-28(19)20)13-27(9-10-29-2)21(30)23-18-6-4-3-5-17(18)22/h3-8,11-12H,9-10,13H2,1-2H3,(H,23,30)
InChIKeyMRRYEALYPKCUCY-UHFFFAOYSA-N
MW440.96 g/mol
LogP4.08
Rot. Bonds6

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

3-(2-chlorophenyl)-1-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea (PubChem CID 43814742) has the molecular formula C21H21ClN6OS and a molecular weight of 440.96 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
PubChem CID43814742
Molecular FormulaC21H21ClN6OS
Molecular Weight440.96 g/mol
Exact Mass440.12
IUPAC Name3-(2-chlorophenyl)-1-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
SMILESCOCCN(Cc1cc2cc(C)ccc2n2nnnc12)C(=S)Nc1ccccc1Cl
InChIInChI=1S/C21H21ClN6OS/c1-14-7-8-19-15(11-14)12-16(20-24-25-26-28(19)20)13-27(9-10-29-2)21(30)23-18-6-4-3-5-17(18)22/h3-8,11-12H,9-10,13H2,1-2H3,(H,23,30)
InChIKeyMRRYEALYPKCUCY-UHFFFAOYSA-N
XLogP4.08
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 54.08
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 3-(2-chlorophenyl)-1-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
The IUPAC name of 3-(2-chlorophenyl)-1-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea (CID 43814742) is 3-(2-chlorophenyl)-1-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
The canonical SMILES for 3-(2-chlorophenyl)-1-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea is COCCN(Cc1cc2cc(C)ccc2n2nnnc12)C(=S)Nc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-1-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
The InChIKey is MRRYEALYPKCUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6OS/c1-14-7-8-19-15(11-14)12-16(20-24-25-26-28(19)20)13-27(9-10-29-2)21(30)23-18-6-4-3-5-17(18)22/h3-8,11-12H,9-10,13H2,1-2H3,(H,23,30).
What are the key properties of 3-(2-chlorophenyl)-1-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
3-(2-chlorophenyl)-1-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea has a molecular weight of 440.96 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(2-methoxyethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea is sourced from PubChem (CID 43814742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).