(2-hydroxy-6-oxocyclohexen-1-yl)methylidenethiourea

C8H10N2O2S — CID 135406836

IUPAC(2-hydroxy-6-oxocyclohexen-1-yl)methylidenethiourea
SMILESNC(=S)N=CC1=C(O)CCCC1=O
InChIInChI=1S/C8H10N2O2S/c9-8(13)10-4-5-6(11)2-1-3-7(5)12/h4,11H,1-3H2,(H2,9,13)
InChIKeyAEKYLUIYQHHUHL-UHFFFAOYSA-N
MW198.25 g/mol
LogP0.87
Rot. Bonds1

About (2-hydroxy-6-oxocyclohexen-1-yl)methylidenethiourea

(2-hydroxy-6-oxocyclohexen-1-yl)methylidenethiourea (PubChem CID 135406836) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is (2-hydroxy-6-oxocyclohexen-1-yl)methylidenethiourea.

Molecular Properties

Compound Name(2-hydroxy-6-oxocyclohexen-1-yl)methylidenethiourea
PubChem CID135406836
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name(2-hydroxy-6-oxocyclohexen-1-yl)methylidenethiourea
SMILESNC(=S)N=CC1=C(O)CCCC1=O
InChIInChI=1S/C8H10N2O2S/c9-8(13)10-4-5-6(11)2-1-3-7(5)12/h4,11H,1-3H2,(H2,9,13)
InChIKeyAEKYLUIYQHHUHL-UHFFFAOYSA-N
XLogP0.87
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-6-oxocyclohexene-1-carbothialdehyde
CID 135997825
2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one
CID 169322882
3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)cyclohex-2-en-1-one
CID 135519854
2-[(2-fluorophenyl)iminomethyl]-3-hydroxycyclohex-2-en-1-one
CID 135427608
3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135432631
2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]pentanedioic acid
CID 135798260
(2S)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-2-phenylacetic acid
CID 135910914
[(Z)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-3-methoxy-3-oxoprop-1-enyl] 4-methylbenzoate
CID 136717262
ethyl 3-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135470572
2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one
CID 135672019
nonyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135721292
hexadecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135721324

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-6-oxocyclohexen-1-yl)methylidenethiourea?
The IUPAC name of (2-hydroxy-6-oxocyclohexen-1-yl)methylidenethiourea (CID 135406836) is (2-hydroxy-6-oxocyclohexen-1-yl)methylidenethiourea.
What is the SMILES notation for (2-hydroxy-6-oxocyclohexen-1-yl)methylidenethiourea?
The canonical SMILES for (2-hydroxy-6-oxocyclohexen-1-yl)methylidenethiourea is NC(=S)N=CC1=C(O)CCCC1=O.
What is the InChIKey of (2-hydroxy-6-oxocyclohexen-1-yl)methylidenethiourea?
The InChIKey is AEKYLUIYQHHUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c9-8(13)10-4-5-6(11)2-1-3-7(5)12/h4,11H,1-3H2,(H2,9,13).
What are the key properties of (2-hydroxy-6-oxocyclohexen-1-yl)methylidenethiourea?
(2-hydroxy-6-oxocyclohexen-1-yl)methylidenethiourea has a molecular weight of 198.25 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-6-oxocyclohexen-1-yl)methylidenethiourea is sourced from PubChem (CID 135406836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).