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

C18H34N4O6S2 — CID 3627090

IUPAC1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]hexyl]urea
SMILESCC1(NC(=O)NCCCCCCNC(=O)NC2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1
InChIInChI=1S/C18H34N4O6S2/c1-17(7-11-29(25,26)13-17)21-15(23)19-9-5-3-4-6-10-20-16(24)22-18(2)8-12-30(27,28)14-18/h3-14H2,1-2H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyKLMIISSILSOURX-UHFFFAOYSA-N
MW466.63 g/mol
LogP0.30
Rot. Bonds9

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

1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]hexyl]urea (PubChem CID 3627090) has the molecular formula C18H34N4O6S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]hexyl]urea.

Molecular Properties

Compound Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]hexyl]urea
PubChem CID3627090
Molecular FormulaC18H34N4O6S2
Molecular Weight466.63 g/mol
Exact Mass466.19
IUPAC Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]hexyl]urea
SMILESCC1(NC(=O)NCCCCCCNC(=O)NC2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1
InChIInChI=1S/C18H34N4O6S2/c1-17(7-11-29(25,26)13-17)21-15(23)19-9-5-3-4-6-10-20-16(24)22-18(2)8-12-30(27,28)14-18/h3-14H2,1-2H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyKLMIISSILSOURX-UHFFFAOYSA-N
XLogP0.30
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-3-[({[6-({[(3-methyl-1,1-dioxothiolan-3-yl)amino]thioxomethyl}amino)h exyl]amino}thioxomethyl)amino]thiolane-1,1-dione
CID 3277017
C24H46N4O6S2
CID 3450634
1,3-Bis[(1,1-dioxothiolan-3-yl)methyl]urea
CID 2997615
3-(1,1-Dioxidotetrahydrothiophen-3-yl)-1-methyl-1-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831171
1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-pentylurea
CID 97098341
1-Methyl-1,3-bis(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 3094485
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831172
N-(1,1-dioxothiolan-3-yl)[(6-{[N-(1,1-dioxothiolan-3-yl)carbamoyl]amino}hexyl) amino]carboxamide
CID 3098788
1,3-Bis(5-tert-butylsulfonylpentyl)urea
CID 58436627
3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 1380492
3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 1380493
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 1380494

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]hexyl]urea?
The IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]hexyl]urea (CID 3627090) is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]hexyl]urea.
What is the SMILES notation for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]hexyl]urea?
The canonical SMILES for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]hexyl]urea is CC1(NC(=O)NCCCCCCNC(=O)NC2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1.
What is the InChIKey of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]hexyl]urea?
The InChIKey is KLMIISSILSOURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O6S2/c1-17(7-11-29(25,26)13-17)21-15(23)19-9-5-3-4-6-10-20-16(24)22-18(2)8-12-30(27,28)14-18/h3-14H2,1-2H3,(H2,19,21,23)(H2,20,22,24).
What are the key properties of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]hexyl]urea?
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]hexyl]urea has a molecular weight of 466.63 g/mol, XLogP of 0.30, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]hexyl]urea is sourced from PubChem (CID 3627090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).