[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea

C9H12N4O2S — CID 135455548

IUPAC[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea
SMILESCc1ncc(CO)c(/C=N\NC(N)=S)c1O
InChIInChI=1S/C9H12N4O2S/c1-5-8(15)7(3-12-13-9(10)16)6(4-14)2-11-5/h2-3,14-15H,4H2,1H3,(H3,10,13,16)/b12-3-
InChIKeyRCCWWRPNSFOWSO-BASWHVEKSA-N
MW240.29 g/mol
LogP-0.24
Rot. Bonds3

About [(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea

[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea (PubChem CID 135455548) has the molecular formula C9H12N4O2S and a molecular weight of 240.29 g/mol. Its IUPAC name is [(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea
PubChem CID135455548
Molecular FormulaC9H12N4O2S
Molecular Weight240.29 g/mol
Exact Mass240.07
IUPAC Name[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea
SMILESCc1ncc(CO)c(/C=N\NC(N)=S)c1O
InChIInChI=1S/C9H12N4O2S/c1-5-8(15)7(3-12-13-9(10)16)6(4-14)2-11-5/h2-3,14-15H,4H2,1H3,(H3,10,13,16)/b12-3-
InChIKeyRCCWWRPNSFOWSO-BASWHVEKSA-N
XLogP-0.24
TPSA103.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea?
The IUPAC name of [(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea (CID 135455548) is [(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea.
What is the SMILES notation for [(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea?
The canonical SMILES for [(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea is Cc1ncc(CO)c(/C=N\NC(N)=S)c1O.
What is the InChIKey of [(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea?
The InChIKey is RCCWWRPNSFOWSO-BASWHVEKSA-N. The full InChI is InChI=1S/C9H12N4O2S/c1-5-8(15)7(3-12-13-9(10)16)6(4-14)2-11-5/h2-3,14-15H,4H2,1H3,(H3,10,13,16)/b12-3-.
What are the key properties of [(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea?
[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea has a molecular weight of 240.29 g/mol, XLogP of -0.24, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea is sourced from PubChem (CID 135455548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).