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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 12612431
CID 12612431
CID 16010778
CID 16010778
CID 24905216
CID 24905216
CID 70694712
CID 70694712
CID 70696763
CID 70696763
CID 89542132
CID 89542132
CID 1454920
CID 1454920
CID 1454925
CID 1454925
CID 1454948
CID 1454948
CID 3221114
CID 3221114
CID 3221133
CID 3221133
CID 3221134
CID 3221134

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).