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

C22H21ClN6S — CID 1454926

IUPAC3-(4-chlorophenyl)-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
SMILESCCc1ccc2c(c1)cc(CN(C(=S)Nc1ccc(Cl)cc1)C1CC1)c1nnnn12
InChIInChI=1S/C22H21ClN6S/c1-2-14-3-10-20-15(11-14)12-16(21-25-26-27-29(20)21)13-28(19-8-9-19)22(30)24-18-6-4-17(23)5-7-18/h3-7,10-12,19H,2,8-9,13H2,1H3,(H,24,30)
InChIKeyMYKCPMBAMOEMBY-UHFFFAOYSA-N
MW436.97 g/mol
LogP4.85
Rot. Bonds5

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

3-(4-chlorophenyl)-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea (PubChem CID 1454926) has the molecular formula C22H21ClN6S and a molecular weight of 436.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
PubChem CID1454926
Molecular FormulaC22H21ClN6S
Molecular Weight436.97 g/mol
Exact Mass436.12
IUPAC Name3-(4-chlorophenyl)-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
SMILESCCc1ccc2c(c1)cc(CN(C(=S)Nc1ccc(Cl)cc1)C1CC1)c1nnnn12
InChIInChI=1S/C22H21ClN6S/c1-2-14-3-10-20-15(11-14)12-16(21-25-26-27-29(20)21)13-28(19-8-9-19)22(30)24-18-6-4-17(23)5-7-18/h3-7,10-12,19H,2,8-9,13H2,1H3,(H,24,30)
InChIKeyMYKCPMBAMOEMBY-UHFFFAOYSA-N
XLogP4.85
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 54.85
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 3-(4-chlorophenyl)-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
The IUPAC name of 3-(4-chlorophenyl)-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea (CID 1454926) is 3-(4-chlorophenyl)-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
The canonical SMILES for 3-(4-chlorophenyl)-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea is CCc1ccc2c(c1)cc(CN(C(=S)Nc1ccc(Cl)cc1)C1CC1)c1nnnn12.
What is the InChIKey of 3-(4-chlorophenyl)-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
The InChIKey is MYKCPMBAMOEMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6S/c1-2-14-3-10-20-15(11-14)12-16(21-25-26-27-29(20)21)13-28(19-8-9-19)22(30)24-18-6-4-17(23)5-7-18/h3-7,10-12,19H,2,8-9,13H2,1H3,(H,24,30).
What are the key properties of 3-(4-chlorophenyl)-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
3-(4-chlorophenyl)-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea has a molecular weight of 436.97 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea is sourced from PubChem (CID 1454926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).