1-cyclohexyl-3-(furan-2-ylmethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea

C23H26N6OS — CID 6498522

IUPAC1-cyclohexyl-3-(furan-2-ylmethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
SMILESCc1ccc2c(c1)cc(CN(C(=S)NCc1ccco1)C1CCCCC1)c1nnnn12
InChIInChI=1S/C23H26N6OS/c1-16-9-10-21-17(12-16)13-18(22-25-26-27-29(21)22)15-28(19-6-3-2-4-7-19)23(31)24-14-20-8-5-11-30-20/h5,8-13,19H,2-4,6-7,14-15H2,1H3,(H,24,31)
InChIKeyXBWLWHVQJVNZBB-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.39
Rot. Bonds5

About 1-cyclohexyl-3-(furan-2-ylmethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea

1-cyclohexyl-3-(furan-2-ylmethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea (PubChem CID 6498522) has the molecular formula C23H26N6OS and a molecular weight of 434.57 g/mol. Its IUPAC name is 1-cyclohexyl-3-(furan-2-ylmethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(furan-2-ylmethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
PubChem CID6498522
Molecular FormulaC23H26N6OS
Molecular Weight434.57 g/mol
Exact Mass434.19
IUPAC Name1-cyclohexyl-3-(furan-2-ylmethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
SMILESCc1ccc2c(c1)cc(CN(C(=S)NCc1ccco1)C1CCCCC1)c1nnnn12
InChIInChI=1S/C23H26N6OS/c1-16-9-10-21-17(12-16)13-18(22-25-26-27-29(21)22)15-28(19-6-3-2-4-7-19)23(31)24-14-20-8-5-11-30-20/h5,8-13,19H,2-4,6-7,14-15H2,1H3,(H,24,31)
InChIKeyXBWLWHVQJVNZBB-UHFFFAOYSA-N
XLogP4.39
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-1-cyclopentyl-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
CID 3221115
1-cyclopentyl-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7442680
1-cyclopentyl-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
CID 1445458
1-cyclopentyl-3-(4-fluorophenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
CID 6498524
N-(furan-2-ylmethyl)-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]benzamide
CID 1466456
1-cyclopentyl-3-(2-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea
CID 1466341
3-(2-chlorophenyl)-1-cyclohexyl-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea
CID 6498545
1-cyclopentyl-1-[(7-ethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-(2-methoxyethyl)thiourea
CID 3221128
N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 1466402
N-cyclohexyl-N-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]furan-2-carboxamide
CID 1466214
N-cyclohexyl-N-[(8-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]cyclopropanecarboxamide
CID 3866532
N-cyclopentyl-N-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]furan-2-carboxamide
CID 1466202

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(furan-2-ylmethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-(furan-2-ylmethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea (CID 6498522) is 1-cyclohexyl-3-(furan-2-ylmethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(furan-2-ylmethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-(furan-2-ylmethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea is Cc1ccc2c(c1)cc(CN(C(=S)NCc1ccco1)C1CCCCC1)c1nnnn12.
What is the InChIKey of 1-cyclohexyl-3-(furan-2-ylmethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
The InChIKey is XBWLWHVQJVNZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6OS/c1-16-9-10-21-17(12-16)13-18(22-25-26-27-29(21)22)15-28(19-6-3-2-4-7-19)23(31)24-14-20-8-5-11-30-20/h5,8-13,19H,2-4,6-7,14-15H2,1H3,(H,24,31).
What are the key properties of 1-cyclohexyl-3-(furan-2-ylmethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?
1-cyclohexyl-3-(furan-2-ylmethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea has a molecular weight of 434.57 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(furan-2-ylmethyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea is sourced from PubChem (CID 6498522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).