1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[[methyl-(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]urea

C20H38N4O6S2 — CID 5112309

IUPAC1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[[methyl-(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]urea
SMILESCN(C(=O)NCCCCCCNC(=O)N(C)C1(C)CCS(=O)(=O)C1)C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C20H38N4O6S2/c1-19(9-13-31(27,28)15-19)23(3)17(25)21-11-7-5-6-8-12-22-18(26)24(4)20(2)10-14-32(29,30)16-20/h5-16H2,1-4H3,(H,21,25)(H,22,26)
InChIKeyMGQJIVXHZCZTJA-UHFFFAOYSA-N
MW494.68 g/mol
LogP0.98
Rot. Bonds9

About 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[[methyl-(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]urea

1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[[methyl-(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]urea (PubChem CID 5112309) has the molecular formula C20H38N4O6S2 and a molecular weight of 494.68 g/mol. Its IUPAC name is 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[[methyl-(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]urea.

Molecular Properties

Compound Name1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[[methyl-(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]urea
PubChem CID5112309
Molecular FormulaC20H38N4O6S2
Molecular Weight494.68 g/mol
Exact Mass494.22
IUPAC Name1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[[methyl-(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]urea
SMILESCN(C(=O)NCCCCCCNC(=O)N(C)C1(C)CCS(=O)(=O)C1)C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C20H38N4O6S2/c1-19(9-13-31(27,28)15-19)23(3)17(25)21-11-7-5-6-8-12-22-18(26)24(4)20(2)10-14-32(29,30)16-20/h5-16H2,1-4H3,(H,21,25)(H,22,26)
InChIKeyMGQJIVXHZCZTJA-UHFFFAOYSA-N
XLogP0.98
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[[methyl-(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]urea?
The IUPAC name of 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[[methyl-(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]urea (CID 5112309) is 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[[methyl-(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]urea.
What is the SMILES notation for 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[[methyl-(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]urea?
The canonical SMILES for 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[[methyl-(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]urea is CN(C(=O)NCCCCCCNC(=O)N(C)C1(C)CCS(=O)(=O)C1)C1(C)CCS(=O)(=O)C1.
What is the InChIKey of 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[[methyl-(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]urea?
The InChIKey is MGQJIVXHZCZTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O6S2/c1-19(9-13-31(27,28)15-19)23(3)17(25)21-11-7-5-6-8-12-22-18(26)24(4)20(2)10-14-32(29,30)16-20/h5-16H2,1-4H3,(H,21,25)(H,22,26).
What are the key properties of 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[[methyl-(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]urea?
1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[[methyl-(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]urea has a molecular weight of 494.68 g/mol, XLogP of 0.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[[methyl-(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]urea is sourced from PubChem (CID 5112309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).