1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioylamino]hexyl]thiourea

C16H26N4O4S4 — CID 5101313

IUPAC1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioylamino]hexyl]thiourea
SMILESO=S1(=O)CC=C(NC(=S)NCCCCCCNC(=S)NC2=CCS(=O)(=O)C2)C1
InChIInChI=1S/C16H26N4O4S4/c21-27(22)9-5-13(11-27)19-15(25)17-7-3-1-2-4-8-18-16(26)20-14-6-10-28(23,24)12-14/h5-6H,1-4,7-12H2,(H2,17,19,25)(H2,18,20,26)
InChIKeyNOHCZRSKIWNSHY-UHFFFAOYSA-N
MW466.68 g/mol
LogP0.10
Rot. Bonds9

About 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioylamino]hexyl]thiourea

1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioylamino]hexyl]thiourea (PubChem CID 5101313) has the molecular formula C16H26N4O4S4 and a molecular weight of 466.68 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioylamino]hexyl]thiourea.

Molecular Properties

Compound Name1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioylamino]hexyl]thiourea
PubChem CID5101313
Molecular FormulaC16H26N4O4S4
Molecular Weight466.68 g/mol
Exact Mass466.08
IUPAC Name1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioylamino]hexyl]thiourea
SMILESO=S1(=O)CC=C(NC(=S)NCCCCCCNC(=S)NC2=CCS(=O)(=O)C2)C1
InChIInChI=1S/C16H26N4O4S4/c21-27(22)9-5-13(11-27)19-15(25)17-7-3-1-2-4-8-18-16(26)20-14-6-10-28(23,24)12-14/h5-6H,1-4,7-12H2,(H2,17,19,25)(H2,18,20,26)
InChIKeyNOHCZRSKIWNSHY-UHFFFAOYSA-N
XLogP0.10
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.68
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
CID 3756827
1-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-3-octadecylthiourea
CID 43827372
3-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-1-methyl-1-octadecylthiourea
CID 43827670
1-(6-Aminohexyl)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
CID 43828134
1-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-3-dodecylthiourea
CID 43828440

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioylamino]hexyl]thiourea?
The IUPAC name of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioylamino]hexyl]thiourea (CID 5101313) is 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioylamino]hexyl]thiourea.
What is the SMILES notation for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioylamino]hexyl]thiourea?
The canonical SMILES for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioylamino]hexyl]thiourea is O=S1(=O)CC=C(NC(=S)NCCCCCCNC(=S)NC2=CCS(=O)(=O)C2)C1.
What is the InChIKey of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioylamino]hexyl]thiourea?
The InChIKey is NOHCZRSKIWNSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4S4/c21-27(22)9-5-13(11-27)19-15(25)17-7-3-1-2-4-8-18-16(26)20-14-6-10-28(23,24)12-14/h5-6H,1-4,7-12H2,(H2,17,19,25)(H2,18,20,26).
What are the key properties of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioylamino]hexyl]thiourea?
1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioylamino]hexyl]thiourea has a molecular weight of 466.68 g/mol, XLogP of 0.10, 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-2,5-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioylamino]hexyl]thiourea is sourced from PubChem (CID 5101313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).