3-amino-1-cyclohexyl-1-methylthiourea;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;hydrochloride

C16H27ClN4O3S — CID 172847810

IUPAC3-amino-1-cyclohexyl-1-methylthiourea;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;hydrochloride
SMILESCN(C(=S)NN)C1CCCCC1.Cc1ncc(CO)c(C=O)c1O.Cl
InChIInChI=1S/C8H17N3S.C8H9NO3.ClH/c1-11(8(12)10-9)7-5-3-2-4-6-7;1-5-8(12)7(4-11)6(3-10)2-9-5;/h7H,2-6,9H2,1H3,(H,10,12);2,4,10,12H,3H2,1H3;1H
InChIKeyXQXYNRMGTRDISZ-UHFFFAOYSA-N
MW390.94 g/mol
LogP1.82
Rot. Bonds3

About 3-amino-1-cyclohexyl-1-methylthiourea;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;hydrochloride

3-amino-1-cyclohexyl-1-methylthiourea;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;hydrochloride (PubChem CID 172847810) has the molecular formula C16H27ClN4O3S and a molecular weight of 390.94 g/mol. Its IUPAC name is 3-amino-1-cyclohexyl-1-methylthiourea;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;hydrochloride.

Molecular Properties

Compound Name3-amino-1-cyclohexyl-1-methylthiourea;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;hydrochloride
PubChem CID172847810
Molecular FormulaC16H27ClN4O3S
Molecular Weight390.94 g/mol
Exact Mass390.15
IUPAC Name3-amino-1-cyclohexyl-1-methylthiourea;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;hydrochloride
SMILESCN(C(=S)NN)C1CCCCC1.Cc1ncc(CO)c(C=O)c1O.Cl
InChIInChI=1S/C8H17N3S.C8H9NO3.ClH/c1-11(8(12)10-9)7-5-3-2-4-6-7;1-5-8(12)7(4-11)6(3-10)2-9-5;/h7H,2-6,9H2,1H3,(H,10,12);2,4,10,12H,3H2,1H3;1H
InChIKeyXQXYNRMGTRDISZ-UHFFFAOYSA-N
XLogP1.82
TPSA111.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-cyclopentyl-1-methylthiourea
CID 19847577
bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
CID 172708958
3-hydroxybenzaldehyde;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
CID 159157322
hexadecanoic acid;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
CID 18698996
5-(hydroxymethyl)-2-methyl-4-[[(1R,2R)-2-methylcyclohexyl]iminomethyl]pyridin-3-ol
CID 135828613
3-hydroxy-5-(hydroxymethyl)-2-propylpyridine-4-carbaldehyde
CID 150764325
5-(hydroxymethyl)-4-(3-hydroxyprop-1-enyl)-2-methylpyridin-3-ol
CID 169454499
ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride
CID 135764993
5-(hydroxymethyl)-3-methoxy-2-methylpyridine-4-carbaldehyde
CID 23422601
5-(hydroxymethyl)-2-methyl-4-[(2S)-piperidin-2-yl]pyridin-3-ol;hydrochloride
CID 171195019
2-[cyclopentyl-[5-(hydroxymethyl)-4-methylpyrimidin-2-yl]amino]ethanol
CID 83184371
[4-[cycloheptyl(methyl)amino]-6-methyl-3-pyridinyl]methanol
CID 81237318

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-cyclohexyl-1-methylthiourea;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;hydrochloride?
The IUPAC name of 3-amino-1-cyclohexyl-1-methylthiourea;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;hydrochloride (CID 172847810) is 3-amino-1-cyclohexyl-1-methylthiourea;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;hydrochloride.
What is the SMILES notation for 3-amino-1-cyclohexyl-1-methylthiourea;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;hydrochloride?
The canonical SMILES for 3-amino-1-cyclohexyl-1-methylthiourea;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;hydrochloride is CN(C(=S)NN)C1CCCCC1.Cc1ncc(CO)c(C=O)c1O.Cl.
What is the InChIKey of 3-amino-1-cyclohexyl-1-methylthiourea;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;hydrochloride?
The InChIKey is XQXYNRMGTRDISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S.C8H9NO3.ClH/c1-11(8(12)10-9)7-5-3-2-4-6-7;1-5-8(12)7(4-11)6(3-10)2-9-5;/h7H,2-6,9H2,1H3,(H,10,12);2,4,10,12H,3H2,1H3;1H.
What are the key properties of 3-amino-1-cyclohexyl-1-methylthiourea;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;hydrochloride?
3-amino-1-cyclohexyl-1-methylthiourea;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;hydrochloride has a molecular weight of 390.94 g/mol, XLogP of 1.82, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-cyclohexyl-1-methylthiourea;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;hydrochloride is sourced from PubChem (CID 172847810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).