O-[2-[bis[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioyloxy]ethyl]amino]ethyl] N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate

C21H30N4O9S6 — CID 102566838

IUPACO-[2-[bis[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioyloxy]ethyl]amino]ethyl] N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate
SMILESO=S1(=O)C=CC(NC(=S)OCCN(CCOC(=S)NC2C=CS(=O)(=O)C2)CCOC(=S)NC2C=CS(=O)(=O)C2)C1
InChIInChI=1S/C21H30N4O9S6/c26-38(27)10-1-16(13-38)22-19(35)32-7-4-25(5-8-33-20(36)23-17-2-11-39(28,29)14-17)6-9-34-21(37)24-18-3-12-40(30,31)15-18/h1-3,10-12,16-18H,4-9,13-15H2,(H,22,35)(H,23,36)(H,24,37)
InChIKeyOONNHFRURNVQRW-UHFFFAOYSA-N
MW674.89 g/mol
LogP-1.11
Rot. Bonds12

About O-[2-[bis[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioyloxy]ethyl]amino]ethyl] N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate

O-[2-[bis[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioyloxy]ethyl]amino]ethyl] N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate (PubChem CID 102566838) has the molecular formula C21H30N4O9S6 and a molecular weight of 674.89 g/mol. Its IUPAC name is O-[2-[bis[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioyloxy]ethyl]amino]ethyl] N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate.

Molecular Properties

Compound NameO-[2-[bis[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioyloxy]ethyl]amino]ethyl] N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate
PubChem CID102566838
Molecular FormulaC21H30N4O9S6
Molecular Weight674.89 g/mol
Exact Mass674.03
IUPAC NameO-[2-[bis[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioyloxy]ethyl]amino]ethyl] N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate
SMILESO=S1(=O)C=CC(NC(=S)OCCN(CCOC(=S)NC2C=CS(=O)(=O)C2)CCOC(=S)NC2C=CS(=O)(=O)C2)C1
InChIInChI=1S/C21H30N4O9S6/c26-38(27)10-1-16(13-38)22-19(35)32-7-4-25(5-8-33-20(36)23-17-2-11-39(28,29)14-17)6-9-34-21(37)24-18-3-12-40(30,31)15-18/h1-3,10-12,16-18H,4-9,13-15H2,(H,22,35)(H,23,36)(H,24,37)
InChIKeyOONNHFRURNVQRW-UHFFFAOYSA-N
XLogP-1.11
TPSA169.44 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.89
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze O-[2-[bis[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioyloxy]ethyl]amino]ethyl] N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of O-[2-[bis[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioyloxy]ethyl]amino]ethyl] N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate?
The IUPAC name of O-[2-[bis[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioyloxy]ethyl]amino]ethyl] N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate (CID 102566838) is O-[2-[bis[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioyloxy]ethyl]amino]ethyl] N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate.
What is the SMILES notation for O-[2-[bis[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioyloxy]ethyl]amino]ethyl] N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate?
The canonical SMILES for O-[2-[bis[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioyloxy]ethyl]amino]ethyl] N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate is O=S1(=O)C=CC(NC(=S)OCCN(CCOC(=S)NC2C=CS(=O)(=O)C2)CCOC(=S)NC2C=CS(=O)(=O)C2)C1.
What is the InChIKey of O-[2-[bis[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioyloxy]ethyl]amino]ethyl] N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate?
The InChIKey is OONNHFRURNVQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O9S6/c26-38(27)10-1-16(13-38)22-19(35)32-7-4-25(5-8-33-20(36)23-17-2-11-39(28,29)14-17)6-9-34-21(37)24-18-3-12-40(30,31)15-18/h1-3,10-12,16-18H,4-9,13-15H2,(H,22,35)(H,23,36)(H,24,37).
What are the key properties of O-[2-[bis[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioyloxy]ethyl]amino]ethyl] N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate?
O-[2-[bis[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioyloxy]ethyl]amino]ethyl] N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate has a molecular weight of 674.89 g/mol, XLogP of -1.11, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-[bis[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioyloxy]ethyl]amino]ethyl] N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate is sourced from PubChem (CID 102566838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).