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

C21H28N6OS — CID 3221128

IUPAC1-cyclopentyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methoxyethyl)thiourea
SMILESCCc1ccc2c(c1)cc(CN(C(=S)NCCOC)C1CCCC1)c1nnnn12
InChIInChI=1S/C21H28N6OS/c1-3-15-8-9-19-16(12-15)13-17(20-23-24-25-27(19)20)14-26(18-6-4-5-7-18)21(29)22-10-11-28-2/h8-9,12-13,18H,3-7,10-11,14H2,1-2H3,(H,22,29)
InChIKeyPZMDBQYJTIAXNM-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.11
Rot. Bonds7

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

1-cyclopentyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methoxyethyl)thiourea (PubChem CID 3221128) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-cyclopentyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-cyclopentyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methoxyethyl)thiourea
PubChem CID3221128
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC Name1-cyclopentyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methoxyethyl)thiourea
SMILESCCc1ccc2c(c1)cc(CN(C(=S)NCCOC)C1CCCC1)c1nnnn12
InChIInChI=1S/C21H28N6OS/c1-3-15-8-9-19-16(12-15)13-17(20-23-24-25-27(19)20)14-26(18-6-4-5-7-18)21(29)22-10-11-28-2/h8-9,12-13,18H,3-7,10-11,14H2,1-2H3,(H,22,29)
InChIKeyPZMDBQYJTIAXNM-UHFFFAOYSA-N
XLogP3.11
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.11
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-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-cyclopentyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methoxyethyl)thiourea (CID 3221128) is 1-cyclopentyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-cyclopentyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-cyclopentyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methoxyethyl)thiourea is CCc1ccc2c(c1)cc(CN(C(=S)NCCOC)C1CCCC1)c1nnnn12.
What is the InChIKey of 1-cyclopentyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is PZMDBQYJTIAXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS/c1-3-15-8-9-19-16(12-15)13-17(20-23-24-25-27(19)20)14-26(18-6-4-5-7-18)21(29)22-10-11-28-2/h8-9,12-13,18H,3-7,10-11,14H2,1-2H3,(H,22,29).
What are the key properties of 1-cyclopentyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methoxyethyl)thiourea?
1-cyclopentyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 412.56 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 3221128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).