3-butyl-1-cyclopentyl-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea

C21H28N6S — CID 3221115

IUPAC3-butyl-1-cyclopentyl-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
SMILESCCCCNC(=S)N(Cc1cc2cc(C)ccc2n2nnnc12)C1CCCC1
InChIInChI=1S/C21H28N6S/c1-3-4-11-22-21(28)26(18-7-5-6-8-18)14-17-13-16-12-15(2)9-10-19(16)27-20(17)23-24-25-27/h9-10,12-13,18H,3-8,11,14H2,1-2H3,(H,22,28)
InChIKeyHWVZHKYHNJEZRD-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.01
Rot. Bonds6

About 3-butyl-1-cyclopentyl-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea

3-butyl-1-cyclopentyl-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea (PubChem CID 3221115) has the molecular formula C21H28N6S and a molecular weight of 396.56 g/mol. Its IUPAC name is 3-butyl-1-cyclopentyl-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea.

Molecular Properties

Compound Name3-butyl-1-cyclopentyl-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
PubChem CID3221115
Molecular FormulaC21H28N6S
Molecular Weight396.56 g/mol
Exact Mass396.21
IUPAC Name3-butyl-1-cyclopentyl-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
SMILESCCCCNC(=S)N(Cc1cc2cc(C)ccc2n2nnnc12)C1CCCC1
InChIInChI=1S/C21H28N6S/c1-3-4-11-22-21(28)26(18-7-5-6-8-18)14-17-13-16-12-15(2)9-10-19(16)27-20(17)23-24-25-27/h9-10,12-13,18H,3-8,11,14H2,1-2H3,(H,22,28)
InChIKeyHWVZHKYHNJEZRD-UHFFFAOYSA-N
XLogP4.01
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-cyclopentyl-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
The IUPAC name of 3-butyl-1-cyclopentyl-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea (CID 3221115) is 3-butyl-1-cyclopentyl-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea.
What is the SMILES notation for 3-butyl-1-cyclopentyl-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
The canonical SMILES for 3-butyl-1-cyclopentyl-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea is CCCCNC(=S)N(Cc1cc2cc(C)ccc2n2nnnc12)C1CCCC1.
What is the InChIKey of 3-butyl-1-cyclopentyl-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
The InChIKey is HWVZHKYHNJEZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6S/c1-3-4-11-22-21(28)26(18-7-5-6-8-18)14-17-13-16-12-15(2)9-10-19(16)27-20(17)23-24-25-27/h9-10,12-13,18H,3-8,11,14H2,1-2H3,(H,22,28).
What are the key properties of 3-butyl-1-cyclopentyl-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
3-butyl-1-cyclopentyl-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea has a molecular weight of 396.56 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-cyclopentyl-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea is sourced from PubChem (CID 3221115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).