1-(diaminomethylidene)-2-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]guanidine

C18H30N6O3S — CID 168604765

IUPAC1-(diaminomethylidene)-2-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]guanidine
SMILESCC(O)CN(C1CCC(C)CC1)S(=O)(=O)c1ccccc1/N=C(\N)N=C(N)N
InChIInChI=1S/C18H30N6O3S/c1-12-7-9-14(10-8-12)24(11-13(2)25)28(26,27)16-6-4-3-5-15(16)22-18(21)23-17(19)20/h3-6,12-14,25H,7-11H2,1-2H3,(H6,19,20,21,22,23)
InChIKeyZBZCYIUTSLCFAO-UHFFFAOYSA-N
MW410.54 g/mol
LogP0.86
Rot. Bonds6

About 1-(diaminomethylidene)-2-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]guanidine

1-(diaminomethylidene)-2-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]guanidine (PubChem CID 168604765) has the molecular formula C18H30N6O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]guanidine
PubChem CID168604765
Molecular FormulaC18H30N6O3S
Molecular Weight410.54 g/mol
Exact Mass410.21
IUPAC Name1-(diaminomethylidene)-2-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]guanidine
SMILESCC(O)CN(C1CCC(C)CC1)S(=O)(=O)c1ccccc1/N=C(\N)N=C(N)N
InChIInChI=1S/C18H30N6O3S/c1-12-7-9-14(10-8-12)24(11-13(2)25)28(26,27)16-6-4-3-5-15(16)22-18(21)23-17(19)20/h3-6,12-14,25H,7-11H2,1-2H3,(H6,19,20,21,22,23)
InChIKeyZBZCYIUTSLCFAO-UHFFFAOYSA-N
XLogP0.86
TPSA160.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]guanidine (CID 168604765) is 1-(diaminomethylidene)-2-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]guanidine is CC(O)CN(C1CCC(C)CC1)S(=O)(=O)c1ccccc1/N=C(\N)N=C(N)N.
What is the InChIKey of 1-(diaminomethylidene)-2-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]guanidine?
The InChIKey is ZBZCYIUTSLCFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O3S/c1-12-7-9-14(10-8-12)24(11-13(2)25)28(26,27)16-6-4-3-5-15(16)22-18(21)23-17(19)20/h3-6,12-14,25H,7-11H2,1-2H3,(H6,19,20,21,22,23).
What are the key properties of 1-(diaminomethylidene)-2-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]guanidine?
1-(diaminomethylidene)-2-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]guanidine has a molecular weight of 410.54 g/mol, XLogP of 0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]guanidine is sourced from PubChem (CID 168604765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).