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

C23H24N6S — CID 1454920

IUPAC1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methylphenyl)thiourea
SMILESCCc1ccc2c(c1)cc(CN(C(=S)Nc1ccccc1C)C1CC1)c1nnnn12
InChIInChI=1S/C23H24N6S/c1-3-16-8-11-21-17(12-16)13-18(22-25-26-27-29(21)22)14-28(19-9-10-19)23(30)24-20-7-5-4-6-15(20)2/h4-8,11-13,19H,3,9-10,14H2,1-2H3,(H,24,30)
InChIKeyQDHMWJLFZJRXKA-UHFFFAOYSA-N
MW416.55 g/mol
LogP4.51
Rot. Bonds5

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

1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methylphenyl)thiourea (PubChem CID 1454920) has the molecular formula C23H24N6S and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methylphenyl)thiourea
PubChem CID1454920
Molecular FormulaC23H24N6S
Molecular Weight416.55 g/mol
Exact Mass416.18
IUPAC Name1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methylphenyl)thiourea
SMILESCCc1ccc2c(c1)cc(CN(C(=S)Nc1ccccc1C)C1CC1)c1nnnn12
InChIInChI=1S/C23H24N6S/c1-3-16-8-11-21-17(12-16)13-18(22-25-26-27-29(21)22)14-28(19-9-10-19)23(30)24-20-7-5-4-6-15(20)2/h4-8,11-13,19H,3,9-10,14H2,1-2H3,(H,24,30)
InChIKeyQDHMWJLFZJRXKA-UHFFFAOYSA-N
XLogP4.51
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methylphenyl)thiourea (CID 1454920) is 1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methylphenyl)thiourea is CCc1ccc2c(c1)cc(CN(C(=S)Nc1ccccc1C)C1CC1)c1nnnn12.
What is the InChIKey of 1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methylphenyl)thiourea?
The InChIKey is QDHMWJLFZJRXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6S/c1-3-16-8-11-21-17(12-16)13-18(22-25-26-27-29(21)22)14-28(19-9-10-19)23(30)24-20-7-5-4-6-15(20)2/h4-8,11-13,19H,3,9-10,14H2,1-2H3,(H,24,30).
What are the key properties of 1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methylphenyl)thiourea?
1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methylphenyl)thiourea has a molecular weight of 416.55 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 1454920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).