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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Related Compounds

CID 1454920
CID 1454920
CID 1454925
CID 1454925
CID 1454926
CID 1454926
CID 1454948
CID 1454948
CID 1466336
CID 1466336
CID 2137472
CID 2137472
CID 3221114
CID 3221114
CID 3221133
CID 3221133
CID 3221134
CID 3221134
CID 10831985
CID 10831985
CID 12005440
CID 12005440
CID 18592608
CID 18592608

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).