1-cyclohexyl-1-[(5-methylfuran-2-yl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

C22H37N3OS — CID 17065938

IUPAC1-cyclohexyl-1-[(5-methylfuran-2-yl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCc1ccc(CN(C(=S)NC2CC(C)(C)NC(C)(C)C2)C2CCCCC2)o1
InChIInChI=1S/C22H37N3OS/c1-16-11-12-19(26-16)15-25(18-9-7-6-8-10-18)20(27)23-17-13-21(2,3)24-22(4,5)14-17/h11-12,17-18,24H,6-10,13-15H2,1-5H3,(H,23,27)
InChIKeyTWAUAOPGMGPMGK-UHFFFAOYSA-N
MW391.63 g/mol
LogP4.91
Rot. Bonds4

About 1-cyclohexyl-1-[(5-methylfuran-2-yl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

1-cyclohexyl-1-[(5-methylfuran-2-yl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (PubChem CID 17065938) has the molecular formula C22H37N3OS and a molecular weight of 391.63 g/mol. Its IUPAC name is 1-cyclohexyl-1-[(5-methylfuran-2-yl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-1-[(5-methylfuran-2-yl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
PubChem CID17065938
Molecular FormulaC22H37N3OS
Molecular Weight391.63 g/mol
Exact Mass391.27
IUPAC Name1-cyclohexyl-1-[(5-methylfuran-2-yl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCc1ccc(CN(C(=S)NC2CC(C)(C)NC(C)(C)C2)C2CCCCC2)o1
InChIInChI=1S/C22H37N3OS/c1-16-11-12-19(26-16)15-25(18-9-7-6-8-10-18)20(27)23-17-13-21(2,3)24-22(4,5)14-17/h11-12,17-18,24H,6-10,13-15H2,1-5H3,(H,23,27)
InChIKeyTWAUAOPGMGPMGK-UHFFFAOYSA-N
XLogP4.91
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.63
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-cyclohexyl-1-[(5-methylfuran-2-yl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The IUPAC name of 1-cyclohexyl-1-[(5-methylfuran-2-yl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (CID 17065938) is 1-cyclohexyl-1-[(5-methylfuran-2-yl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-cyclohexyl-1-[(5-methylfuran-2-yl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-cyclohexyl-1-[(5-methylfuran-2-yl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is Cc1ccc(CN(C(=S)NC2CC(C)(C)NC(C)(C)C2)C2CCCCC2)o1.
What is the InChIKey of 1-cyclohexyl-1-[(5-methylfuran-2-yl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The InChIKey is TWAUAOPGMGPMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3OS/c1-16-11-12-19(26-16)15-25(18-9-7-6-8-10-18)20(27)23-17-13-21(2,3)24-22(4,5)14-17/h11-12,17-18,24H,6-10,13-15H2,1-5H3,(H,23,27).
What are the key properties of 1-cyclohexyl-1-[(5-methylfuran-2-yl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
1-cyclohexyl-1-[(5-methylfuran-2-yl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea has a molecular weight of 391.63 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-[(5-methylfuran-2-yl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is sourced from PubChem (CID 17065938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).