[(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]urea

C16H23N5O3S — CID 2875731

IUPAC[(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]urea
SMILESCC1(C)C(c2cccs2)=[N+]([O-])C2(CCCCCC2=NNC(N)=O)N1O
InChIInChI=1S/C16H23N5O3S/c1-15(2)13(11-7-6-10-25-11)20(23)16(21(15)24)9-5-3-4-8-12(16)18-19-14(17)22/h6-7,10,24H,3-5,8-9H2,1-2H3,(H3,17,19,22)
InChIKeyHHYSFZQRRDZRQT-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.22
Rot. Bonds2

About [(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]urea

[(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]urea (PubChem CID 2875731) has the molecular formula C16H23N5O3S and a molecular weight of 365.46 g/mol. Its IUPAC name is [(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]urea.

Molecular Properties

Compound Name[(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]urea
PubChem CID2875731
Molecular FormulaC16H23N5O3S
Molecular Weight365.46 g/mol
Exact Mass365.15
IUPAC Name[(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]urea
SMILESCC1(C)C(c2cccs2)=[N+]([O-])C2(CCCCCC2=NNC(N)=O)N1O
InChIInChI=1S/C16H23N5O3S/c1-15(2)13(11-7-6-10-25-11)20(23)16(21(15)24)9-5-3-4-8-12(16)18-19-14(17)22/h6-7,10,24H,3-5,8-9H2,1-2H3,(H3,17,19,22)
InChIKeyHHYSFZQRRDZRQT-UHFFFAOYSA-N
XLogP2.22
TPSA117.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]urea?
The IUPAC name of [(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]urea (CID 2875731) is [(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]urea.
What is the SMILES notation for [(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]urea?
The canonical SMILES for [(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]urea is CC1(C)C(c2cccs2)=[N+]([O-])C2(CCCCCC2=NNC(N)=O)N1O.
What is the InChIKey of [(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]urea?
The InChIKey is HHYSFZQRRDZRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3S/c1-15(2)13(11-7-6-10-25-11)20(23)16(21(15)24)9-5-3-4-8-12(16)18-19-14(17)22/h6-7,10,24H,3-5,8-9H2,1-2H3,(H3,17,19,22).
What are the key properties of [(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]urea?
[(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]urea has a molecular weight of 365.46 g/mol, XLogP of 2.22, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]urea is sourced from PubChem (CID 2875731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).