1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]hexyl]urea

C16H26N4O6S2 — CID 3719519

IUPAC1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]hexyl]urea
SMILESO=C(NCCCCCCNC(=O)NC1C=CS(=O)(=O)C1)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C16H26N4O6S2/c21-15(19-13-5-9-27(23,24)11-13)17-7-3-1-2-4-8-18-16(22)20-14-6-10-28(25,26)12-14/h5-6,9-10,13-14H,1-4,7-8,11-12H2,(H2,17,19,21)(H2,18,20,22)
InChIKeyGDHQNFRIVAMHKV-UHFFFAOYSA-N
MW434.54 g/mol
LogP-0.23
Rot. Bonds9

About 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]hexyl]urea

1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]hexyl]urea (PubChem CID 3719519) has the molecular formula C16H26N4O6S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]hexyl]urea.

Molecular Properties

Compound Name1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]hexyl]urea
PubChem CID3719519
Molecular FormulaC16H26N4O6S2
Molecular Weight434.54 g/mol
Exact Mass434.13
IUPAC Name1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]hexyl]urea
SMILESO=C(NCCCCCCNC(=O)NC1C=CS(=O)(=O)C1)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C16H26N4O6S2/c21-15(19-13-5-9-27(23,24)11-13)17-7-3-1-2-4-8-18-16(22)20-14-6-10-28(25,26)12-14/h5-6,9-10,13-14H,1-4,7-8,11-12H2,(H2,17,19,21)(H2,18,20,22)
InChIKeyGDHQNFRIVAMHKV-UHFFFAOYSA-N
XLogP-0.23
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 5-0.23
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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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]hexyl]urea?
The IUPAC name of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]hexyl]urea (CID 3719519) is 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]hexyl]urea.
What is the SMILES notation for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]hexyl]urea?
The canonical SMILES for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]hexyl]urea is O=C(NCCCCCCNC(=O)NC1C=CS(=O)(=O)C1)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]hexyl]urea?
The InChIKey is GDHQNFRIVAMHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O6S2/c21-15(19-13-5-9-27(23,24)11-13)17-7-3-1-2-4-8-18-16(22)20-14-6-10-28(25,26)12-14/h5-6,9-10,13-14H,1-4,7-8,11-12H2,(H2,17,19,21)(H2,18,20,22).
What are the key properties of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]hexyl]urea?
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]hexyl]urea has a molecular weight of 434.54 g/mol, XLogP of -0.23, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]hexyl]urea is sourced from PubChem (CID 3719519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).