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

C22H22N6S — CID 1454948

IUPAC1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-phenylthiourea
SMILESCCc1ccc2c(c1)cc(CN(C(=S)Nc1ccccc1)C1CC1)c1nnnn12
InChIInChI=1S/C22H22N6S/c1-2-15-8-11-20-16(12-15)13-17(21-24-25-26-28(20)21)14-27(19-9-10-19)22(29)23-18-6-4-3-5-7-18/h3-8,11-13,19H,2,9-10,14H2,1H3,(H,23,29)
InChIKeyMYGNTUPEXKUQMJ-UHFFFAOYSA-N
MW402.53 g/mol
LogP4.20
Rot. Bonds5

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

1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-phenylthiourea (PubChem CID 1454948) has the molecular formula C22H22N6S and a molecular weight of 402.53 g/mol. Its IUPAC name is 1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-phenylthiourea
PubChem CID1454948
Molecular FormulaC22H22N6S
Molecular Weight402.53 g/mol
Exact Mass402.16
IUPAC Name1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-phenylthiourea
SMILESCCc1ccc2c(c1)cc(CN(C(=S)Nc1ccccc1)C1CC1)c1nnnn12
InChIInChI=1S/C22H22N6S/c1-2-15-8-11-20-16(12-15)13-17(21-24-25-26-28(20)21)14-27(19-9-10-19)22(29)23-18-6-4-3-5-7-18/h3-8,11-13,19H,2,9-10,14H2,1H3,(H,23,29)
InChIKeyMYGNTUPEXKUQMJ-UHFFFAOYSA-N
XLogP4.20
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.20
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-phenylthiourea?
The IUPAC name of 1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-phenylthiourea (CID 1454948) is 1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-phenylthiourea is CCc1ccc2c(c1)cc(CN(C(=S)Nc1ccccc1)C1CC1)c1nnnn12.
What is the InChIKey of 1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-phenylthiourea?
The InChIKey is MYGNTUPEXKUQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6S/c1-2-15-8-11-20-16(12-15)13-17(21-24-25-26-28(20)21)14-27(19-9-10-19)22(29)23-18-6-4-3-5-7-18/h3-8,11-13,19H,2,9-10,14H2,1H3,(H,23,29).
What are the key properties of 1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-phenylthiourea?
1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-phenylthiourea has a molecular weight of 402.53 g/mol, XLogP of 4.20, 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-phenylthiourea is sourced from PubChem (CID 1454948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).