1-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]-3-methylsulfanylcyclohexane

C14H31N3O2S2 — CID 106091345

IUPAC1-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]-3-methylsulfanylcyclohexane
SMILESCCCNCCCN(C)S(=O)(=O)NC1CCCC(SC)C1
InChIInChI=1S/C14H31N3O2S2/c1-4-9-15-10-6-11-17(2)21(18,19)16-13-7-5-8-14(12-13)20-3/h13-16H,4-12H2,1-3H3
InChIKeyWKVRAQQNXVMOKH-UHFFFAOYSA-N
MW337.56 g/mol
LogP1.82
Rot. Bonds10

About 1-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]-3-methylsulfanylcyclohexane

1-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]-3-methylsulfanylcyclohexane (PubChem CID 106091345) has the molecular formula C14H31N3O2S2 and a molecular weight of 337.56 g/mol. Its IUPAC name is 1-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]-3-methylsulfanylcyclohexane.

Molecular Properties

Compound Name1-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]-3-methylsulfanylcyclohexane
PubChem CID106091345
Molecular FormulaC14H31N3O2S2
Molecular Weight337.56 g/mol
Exact Mass337.19
IUPAC Name1-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]-3-methylsulfanylcyclohexane
SMILESCCCNCCCN(C)S(=O)(=O)NC1CCCC(SC)C1
InChIInChI=1S/C14H31N3O2S2/c1-4-9-15-10-6-11-17(2)21(18,19)16-13-7-5-8-14(12-13)20-3/h13-16H,4-12H2,1-3H3
InChIKeyWKVRAQQNXVMOKH-UHFFFAOYSA-N
XLogP1.82
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.56
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]-3-methylsulfanylcyclopentane
CID 106092201
[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]cyclooctane
CID 106058824
1,2-dimethyl-4-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]cyclohexane
CID 106067373
1-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]ethylcyclobutane
CID 106084813
[[3-(ethylamino)propyl-methylsulfamoyl]amino]cyclooctane
CID 106058865
3-[methyl-[(3-methylsulfanylcyclopentyl)sulfamoyl]amino]propanoic acid
CID 114122704
1-[[3-aminopropyl(methyl)sulfamoyl]amino]-4-methylsulfanylcyclohexane
CID 114142578
7-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 106074034
2-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]propan-2-ylcyclopropane
CID 106091151
4-[[3-(ethylamino)propyl-methylsulfamoyl]amino]thiane
CID 106084544
3-(cyclopropylamino)-N-(3-methylsulfanylcyclohexyl)propane-1-sulfonamide
CID 106091366
1-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-propylcyclopropane
CID 114112535

Frequently Asked Questions

What is the IUPAC name of 1-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]-3-methylsulfanylcyclohexane?
The IUPAC name of 1-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]-3-methylsulfanylcyclohexane (CID 106091345) is 1-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]-3-methylsulfanylcyclohexane.
What is the SMILES notation for 1-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]-3-methylsulfanylcyclohexane?
The canonical SMILES for 1-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]-3-methylsulfanylcyclohexane is CCCNCCCN(C)S(=O)(=O)NC1CCCC(SC)C1.
What is the InChIKey of 1-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]-3-methylsulfanylcyclohexane?
The InChIKey is WKVRAQQNXVMOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2S2/c1-4-9-15-10-6-11-17(2)21(18,19)16-13-7-5-8-14(12-13)20-3/h13-16H,4-12H2,1-3H3.
What are the key properties of 1-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]-3-methylsulfanylcyclohexane?
1-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]-3-methylsulfanylcyclohexane has a molecular weight of 337.56 g/mol, XLogP of 1.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]-3-methylsulfanylcyclohexane is sourced from PubChem (CID 106091345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).