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

C20H26N6S — CID 3224092

IUPAC3-butan-2-yl-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
SMILESCCc1ccc2c(c1)cc(CN(C(=S)NC(C)CC)C1CC1)c1nnnn12
InChIInChI=1S/C20H26N6S/c1-4-13(3)21-20(27)25(17-7-8-17)12-16-11-15-10-14(5-2)6-9-18(15)26-19(16)22-23-24-26/h6,9-11,13,17H,4-5,7-8,12H2,1-3H3,(H,21,27)
InChIKeyWDMOULRDIREJBM-UHFFFAOYSA-N
MW382.54 g/mol
LogP3.48
Rot. Bonds6

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

3-butan-2-yl-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea (PubChem CID 3224092) has the molecular formula C20H26N6S and a molecular weight of 382.54 g/mol. Its IUPAC name is 3-butan-2-yl-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea.

Molecular Properties

Compound Name3-butan-2-yl-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
PubChem CID3224092
Molecular FormulaC20H26N6S
Molecular Weight382.54 g/mol
Exact Mass382.19
IUPAC Name3-butan-2-yl-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
SMILESCCc1ccc2c(c1)cc(CN(C(=S)NC(C)CC)C1CC1)c1nnnn12
InChIInChI=1S/C20H26N6S/c1-4-13(3)21-20(27)25(17-7-8-17)12-16-11-15-10-14(5-2)6-9-18(15)26-19(16)22-23-24-26/h6,9-11,13,17H,4-5,7-8,12H2,1-3H3,(H,21,27)
InChIKeyWDMOULRDIREJBM-UHFFFAOYSA-N
XLogP3.48
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 53.48
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-butan-2-yl-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
The IUPAC name of 3-butan-2-yl-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea (CID 3224092) is 3-butan-2-yl-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea.
What is the SMILES notation for 3-butan-2-yl-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
The canonical SMILES for 3-butan-2-yl-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea is CCc1ccc2c(c1)cc(CN(C(=S)NC(C)CC)C1CC1)c1nnnn12.
What is the InChIKey of 3-butan-2-yl-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
The InChIKey is WDMOULRDIREJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6S/c1-4-13(3)21-20(27)25(17-7-8-17)12-16-11-15-10-14(5-2)6-9-18(15)26-19(16)22-23-24-26/h6,9-11,13,17H,4-5,7-8,12H2,1-3H3,(H,21,27).
What are the key properties of 3-butan-2-yl-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
3-butan-2-yl-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea has a molecular weight of 382.54 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-cyclopropyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea is sourced from PubChem (CID 3224092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).