dimethyl-[2-[[(2-methylfuran-3-carbonyl)amino]carbamothioylamino]ethyl]azanium

C11H19N4O2S+ — CID 8728963

IUPACdimethyl-[2-[[(2-methylfuran-3-carbonyl)amino]carbamothioylamino]ethyl]azanium
SMILESCc1occc1C(=O)NNC(=S)NCC[NH+](C)C
InChIInChI=1S/C11H18N4O2S/c1-8-9(4-7-17-8)10(16)13-14-11(18)12-5-6-15(2)3/h4,7H,5-6H2,1-3H3,(H,13,16)(H2,12,14,18)/p+1
InChIKeyZDHARLRRLHEHQT-UHFFFAOYSA-O
MW271.37 g/mol
LogP-1.16
Rot. Bonds4

About dimethyl-[2-[[(2-methylfuran-3-carbonyl)amino]carbamothioylamino]ethyl]azanium

dimethyl-[2-[[(2-methylfuran-3-carbonyl)amino]carbamothioylamino]ethyl]azanium (PubChem CID 8728963) has the molecular formula C11H19N4O2S+ and a molecular weight of 271.37 g/mol. Its IUPAC name is dimethyl-[2-[[(2-methylfuran-3-carbonyl)amino]carbamothioylamino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[[(2-methylfuran-3-carbonyl)amino]carbamothioylamino]ethyl]azanium
PubChem CID8728963
Molecular FormulaC11H19N4O2S+
Molecular Weight271.37 g/mol
Exact Mass271.12
IUPAC Namedimethyl-[2-[[(2-methylfuran-3-carbonyl)amino]carbamothioylamino]ethyl]azanium
SMILESCc1occc1C(=O)NNC(=S)NCC[NH+](C)C
InChIInChI=1S/C11H18N4O2S/c1-8-9(4-7-17-8)10(16)13-14-11(18)12-5-6-15(2)3/h4,7H,5-6H2,1-3H3,(H,13,16)(H2,12,14,18)/p+1
InChIKeyZDHARLRRLHEHQT-UHFFFAOYSA-O
XLogP-1.16
TPSA70.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[[(2-methylfuran-3-carbonyl)amino]carbamothioylamino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[[(2-methylfuran-3-carbonyl)amino]carbamothioylamino]ethyl]azanium (CID 8728963) is dimethyl-[2-[[(2-methylfuran-3-carbonyl)amino]carbamothioylamino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[[(2-methylfuran-3-carbonyl)amino]carbamothioylamino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[[(2-methylfuran-3-carbonyl)amino]carbamothioylamino]ethyl]azanium is Cc1occc1C(=O)NNC(=S)NCC[NH+](C)C.
What is the InChIKey of dimethyl-[2-[[(2-methylfuran-3-carbonyl)amino]carbamothioylamino]ethyl]azanium?
The InChIKey is ZDHARLRRLHEHQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H18N4O2S/c1-8-9(4-7-17-8)10(16)13-14-11(18)12-5-6-15(2)3/h4,7H,5-6H2,1-3H3,(H,13,16)(H2,12,14,18)/p+1.
What are the key properties of dimethyl-[2-[[(2-methylfuran-3-carbonyl)amino]carbamothioylamino]ethyl]azanium?
dimethyl-[2-[[(2-methylfuran-3-carbonyl)amino]carbamothioylamino]ethyl]azanium has a molecular weight of 271.37 g/mol, XLogP of -1.16, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[[(2-methylfuran-3-carbonyl)amino]carbamothioylamino]ethyl]azanium is sourced from PubChem (CID 8728963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).