1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine

C17H32N4O3S — CID 111140323

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESC/N=C(/NCC1(N2CCOCC2)CCCCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H32N4O3S/c1-18-16(20-15-5-12-25(22,23)13-15)19-14-17(6-3-2-4-7-17)21-8-10-24-11-9-21/h15H,2-14H2,1H3,(H2,18,19,20)
InChIKeyPOXMQXAWGJNDJA-UHFFFAOYSA-N
MW372.54 g/mol
LogP0.37
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (PubChem CID 111140323) has the molecular formula C17H32N4O3S and a molecular weight of 372.54 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
PubChem CID111140323
Molecular FormulaC17H32N4O3S
Molecular Weight372.54 g/mol
Exact Mass372.22
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESC/N=C(/NCC1(N2CCOCC2)CCCCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H32N4O3S/c1-18-16(20-15-5-12-25(22,23)13-15)19-14-17(6-3-2-4-7-17)21-8-10-24-11-9-21/h15H,2-14H2,1H3,(H2,18,19,20)
InChIKeyPOXMQXAWGJNDJA-UHFFFAOYSA-N
XLogP0.37
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111004217
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111497225
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(oxan-4-yl)guanidine;hydroiodide
CID 119152536
1-cyclohexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 110957024
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(2-propylcyclopropyl)guanidine
CID 111713768
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111140469
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003344
1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 119148717
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003939
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 111756895
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004488
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111140754

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (CID 111140323) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is C/N=C(/NCC1(N2CCOCC2)CCCCC1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The InChIKey is POXMQXAWGJNDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O3S/c1-18-16(20-15-5-12-25(22,23)13-15)19-14-17(6-3-2-4-7-17)21-8-10-24-11-9-21/h15H,2-14H2,1H3,(H2,18,19,20).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine has a molecular weight of 372.54 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111140323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).