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

C16H23N5O2S2 — CID 5337311

IUPAC[(E)-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]thiourea
SMILESCC1(C)C(c2cccs2)=[N+]([O-])C2(CCCCC/C2=N\NC(N)=S)N1O
InChIInChI=1S/C16H23N5O2S2/c1-15(2)13(11-7-6-10-25-11)20(22)16(21(15)23)9-5-3-4-8-12(16)18-19-14(17)24/h6-7,10,23H,3-5,8-9H2,1-2H3,(H3,17,19,24)/b18-12+
InChIKeyXQPGLCHPNIVNRV-LDADJPATSA-N
MW381.53 g/mol
LogP2.38
Rot. Bonds2

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

[(E)-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]thiourea (PubChem CID 5337311) has the molecular formula C16H23N5O2S2 and a molecular weight of 381.53 g/mol. Its IUPAC name is [(E)-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(E)-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]thiourea
PubChem CID5337311
Molecular FormulaC16H23N5O2S2
Molecular Weight381.53 g/mol
Exact Mass381.13
IUPAC Name[(E)-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]thiourea
SMILESCC1(C)C(c2cccs2)=[N+]([O-])C2(CCCCC/C2=N\NC(N)=S)N1O
InChIInChI=1S/C16H23N5O2S2/c1-15(2)13(11-7-6-10-25-11)20(22)16(21(15)23)9-5-3-4-8-12(16)18-19-14(17)24/h6-7,10,23H,3-5,8-9H2,1-2H3,(H3,17,19,24)/b18-12+
InChIKeyXQPGLCHPNIVNRV-LDADJPATSA-N
XLogP2.38
TPSA99.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 52.38
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]thiourea?
The IUPAC name of [(E)-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]thiourea (CID 5337311) is [(E)-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]thiourea.
What is the SMILES notation for [(E)-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]thiourea?
The canonical SMILES for [(E)-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]thiourea is CC1(C)C(c2cccs2)=[N+]([O-])C2(CCCCC/C2=N\NC(N)=S)N1O.
What is the InChIKey of [(E)-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]thiourea?
The InChIKey is XQPGLCHPNIVNRV-LDADJPATSA-N. The full InChI is InChI=1S/C16H23N5O2S2/c1-15(2)13(11-7-6-10-25-11)20(22)16(21(15)23)9-5-3-4-8-12(16)18-19-14(17)24/h6-7,10,23H,3-5,8-9H2,1-2H3,(H3,17,19,24)/b18-12+.
What are the key properties of [(E)-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]thiourea?
[(E)-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]thiourea has a molecular weight of 381.53 g/mol, XLogP of 2.38, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]thiourea is sourced from PubChem (CID 5337311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).