[(Z)-[(5S)-1-hydroxy-2,2-dimethyl-3-(5-methylfuran-2-yl)-4-oxido-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene]amino]thiourea

C17H25N5O3S — CID 7476860

IUPAC[(Z)-[(5S)-1-hydroxy-2,2-dimethyl-3-(5-methylfuran-2-yl)-4-oxido-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene]amino]thiourea
SMILESCc1ccc(C2=[N+]([O-])[C@]3(CCCCC/C3=N/NC(N)=S)N(O)C2(C)C)o1
InChIInChI=1S/C17H25N5O3S/c1-11-8-9-12(25-11)14-16(2,3)22(24)17(21(14)23)10-6-4-5-7-13(17)19-20-15(18)26/h8-9,24H,4-7,10H2,1-3H3,(H3,18,20,26)/b19-13-/t17-/m1/s1
InChIKeyIGPKJMOXRGXDKB-MCRQTXEHSA-N
MW379.49 g/mol
LogP2.22
Rot. Bonds2

About [(Z)-[(5S)-1-hydroxy-2,2-dimethyl-3-(5-methylfuran-2-yl)-4-oxido-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene]amino]thiourea

[(Z)-[(5S)-1-hydroxy-2,2-dimethyl-3-(5-methylfuran-2-yl)-4-oxido-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene]amino]thiourea (PubChem CID 7476860) has the molecular formula C17H25N5O3S and a molecular weight of 379.49 g/mol. Its IUPAC name is [(Z)-[(5S)-1-hydroxy-2,2-dimethyl-3-(5-methylfuran-2-yl)-4-oxido-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene]amino]thiourea.

Molecular Properties

Compound Name[(Z)-[(5S)-1-hydroxy-2,2-dimethyl-3-(5-methylfuran-2-yl)-4-oxido-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene]amino]thiourea
PubChem CID7476860
Molecular FormulaC17H25N5O3S
Molecular Weight379.49 g/mol
Exact Mass379.17
IUPAC Name[(Z)-[(5S)-1-hydroxy-2,2-dimethyl-3-(5-methylfuran-2-yl)-4-oxido-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene]amino]thiourea
SMILESCc1ccc(C2=[N+]([O-])[C@]3(CCCCC/C3=N/NC(N)=S)N(O)C2(C)C)o1
InChIInChI=1S/C17H25N5O3S/c1-11-8-9-12(25-11)14-16(2,3)22(24)17(21(14)23)10-6-4-5-7-13(17)19-20-15(18)26/h8-9,24H,4-7,10H2,1-3H3,(H3,18,20,26)/b19-13-/t17-/m1/s1
InChIKeyIGPKJMOXRGXDKB-MCRQTXEHSA-N
XLogP2.22
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[(5S)-1-hydroxy-2,2-dimethyl-3-(5-methylfuran-2-yl)-4-oxido-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene]amino]thiourea?
The IUPAC name of [(Z)-[(5S)-1-hydroxy-2,2-dimethyl-3-(5-methylfuran-2-yl)-4-oxido-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene]amino]thiourea (CID 7476860) is [(Z)-[(5S)-1-hydroxy-2,2-dimethyl-3-(5-methylfuran-2-yl)-4-oxido-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene]amino]thiourea.
What is the SMILES notation for [(Z)-[(5S)-1-hydroxy-2,2-dimethyl-3-(5-methylfuran-2-yl)-4-oxido-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene]amino]thiourea?
The canonical SMILES for [(Z)-[(5S)-1-hydroxy-2,2-dimethyl-3-(5-methylfuran-2-yl)-4-oxido-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene]amino]thiourea is Cc1ccc(C2=[N+]([O-])[C@]3(CCCCC/C3=N/NC(N)=S)N(O)C2(C)C)o1.
What is the InChIKey of [(Z)-[(5S)-1-hydroxy-2,2-dimethyl-3-(5-methylfuran-2-yl)-4-oxido-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene]amino]thiourea?
The InChIKey is IGPKJMOXRGXDKB-MCRQTXEHSA-N. The full InChI is InChI=1S/C17H25N5O3S/c1-11-8-9-12(25-11)14-16(2,3)22(24)17(21(14)23)10-6-4-5-7-13(17)19-20-15(18)26/h8-9,24H,4-7,10H2,1-3H3,(H3,18,20,26)/b19-13-/t17-/m1/s1.
What are the key properties of [(Z)-[(5S)-1-hydroxy-2,2-dimethyl-3-(5-methylfuran-2-yl)-4-oxido-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene]amino]thiourea?
[(Z)-[(5S)-1-hydroxy-2,2-dimethyl-3-(5-methylfuran-2-yl)-4-oxido-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene]amino]thiourea has a molecular weight of 379.49 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 [(Z)-[(5S)-1-hydroxy-2,2-dimethyl-3-(5-methylfuran-2-yl)-4-oxido-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene]amino]thiourea is sourced from PubChem (CID 7476860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).