[(Z)-[(5S)-1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]thiourea

C15H21N5O2S2 — CID 8903130

IUPAC[(Z)-[(5S)-1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]thiourea
SMILESCC1(C)C(c2cccs2)=[N+]([O-])[C@]2(CCCCC2=NNC(N)=S)N1O
InChIInChI=1S/C15H21N5O2S2/c1-14(2)12(10-6-5-9-24-10)19(21)15(20(14)22)8-4-3-7-11(15)17-18-13(16)23/h5-6,9,22H,3-4,7-8H2,1-2H3,(H3,16,18,23)/t15-/m1/s1
InChIKeyBOKMSZHXOLNLHS-OAHLLOKOSA-N
MW367.50 g/mol
LogP1.99
Rot. Bonds2

About [(Z)-[(5S)-1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]thiourea

[(Z)-[(5S)-1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]thiourea (PubChem CID 8903130) has the molecular formula C15H21N5O2S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is [(Z)-[(5S)-1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]thiourea.

Molecular Properties

Compound Name[(Z)-[(5S)-1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]thiourea
PubChem CID8903130
Molecular FormulaC15H21N5O2S2
Molecular Weight367.50 g/mol
Exact Mass367.11
IUPAC Name[(Z)-[(5S)-1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]thiourea
SMILESCC1(C)C(c2cccs2)=[N+]([O-])[C@]2(CCCCC2=NNC(N)=S)N1O
InChIInChI=1S/C15H21N5O2S2/c1-14(2)12(10-6-5-9-24-10)19(21)15(20(14)22)8-4-3-7-11(15)17-18-13(16)23/h5-6,9,22H,3-4,7-8H2,1-2H3,(H3,16,18,23)/t15-/m1/s1
InChIKeyBOKMSZHXOLNLHS-OAHLLOKOSA-N
XLogP1.99
TPSA99.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 51.99
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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Related Compounds

4-Hydroxy-3,3-dimethyl-2-(2-thienyl)-1,4-diazaspiro[4.6]undec-1-en-6-one semicarbazone 1-oxide
CID 5337310
4-Hydroxy-3,3-dimethyl-2-(2-thienyl)-1,4-diazaspiro[4.6]undec-1-en-6-one thiosemicarbazone 1-oxide
CID 5337311
4-Hydroxy-3,3-dimethyl-2-(2-thienyl)-1,4-diazaspiro[4.6]undec-1-en-6-one oxime 1-oxide
CID 5344637
1-Hydroxy-2,2,5,5-tetramethyl-4-thiophen-2-ylimidazole
CID 911678
(NE)-N-[1-(3-hydroxy-2,4,4-trimethyl-1-oxido-5-thiophen-2-ylimidazol-1-ium-2-yl)ethylidene]hydroxylamine
CID 16280146
[(E)-1-(3-hydroxy-2,4,4-trimethyl-1-oxido-5-thiophen-2-ylimidazol-1-ium-2-yl)ethylideneamino]thiourea
CID 16280151
[(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
[(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 2875732
CID 3245912
CID 3245912
[(Z)-(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 5727723
[(Z)-(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 5727724
[[(5S)-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 1355144

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(5S)-1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]thiourea?
The IUPAC name of [(Z)-[(5S)-1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]thiourea (CID 8903130) is [(Z)-[(5S)-1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]thiourea.
What is the SMILES notation for [(Z)-[(5S)-1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]thiourea?
The canonical SMILES for [(Z)-[(5S)-1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]thiourea is CC1(C)C(c2cccs2)=[N+]([O-])[C@]2(CCCCC2=NNC(N)=S)N1O.
What is the InChIKey of [(Z)-[(5S)-1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]thiourea?
The InChIKey is BOKMSZHXOLNLHS-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H21N5O2S2/c1-14(2)12(10-6-5-9-24-10)19(21)15(20(14)22)8-4-3-7-11(15)17-18-13(16)23/h5-6,9,22H,3-4,7-8H2,1-2H3,(H3,16,18,23)/t15-/m1/s1.
What are the key properties of [(Z)-[(5S)-1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]thiourea?
[(Z)-[(5S)-1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]thiourea has a molecular weight of 367.50 g/mol, XLogP of 1.99, 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-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]thiourea is sourced from PubChem (CID 8903130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).