[(E)-[4-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbonyl]phenyl]methylideneamino]thiourea

C16H16N4O3S — CID 15817925

IUPAC[(E)-[4-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbonyl]phenyl]methylideneamino]thiourea
SMILESCc1ncc(CO)c(C(=O)c2ccc(/C=N/NC(N)=S)cc2)c1O
InChIInChI=1S/C16H16N4O3S/c1-9-14(22)13(12(8-21)7-18-9)15(23)11-4-2-10(3-5-11)6-19-20-16(17)24/h2-7,21-22H,8H2,1H3,(H3,17,20,24)/b19-6+
InChIKeyUTHCYEIKTREVDX-KPSZGOFPSA-N
MW344.40 g/mol
LogP0.99
Rot. Bonds5

About [(E)-[4-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbonyl]phenyl]methylideneamino]thiourea

[(E)-[4-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbonyl]phenyl]methylideneamino]thiourea (PubChem CID 15817925) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is [(E)-[4-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbonyl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[4-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbonyl]phenyl]methylideneamino]thiourea
PubChem CID15817925
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name[(E)-[4-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbonyl]phenyl]methylideneamino]thiourea
SMILESCc1ncc(CO)c(C(=O)c2ccc(/C=N/NC(N)=S)cc2)c1O
InChIInChI=1S/C16H16N4O3S/c1-9-14(22)13(12(8-21)7-18-9)15(23)11-4-2-10(3-5-11)6-19-20-16(17)24/h2-7,21-22H,8H2,1H3,(H3,17,20,24)/b19-6+
InChIKeyUTHCYEIKTREVDX-KPSZGOFPSA-N
XLogP0.99
TPSA120.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 50.99
H-Bond Donors ≤ 54
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[4-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbonyl]phenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[4-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbonyl]phenyl]methylideneamino]thiourea (CID 15817925) is [(E)-[4-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbonyl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[4-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbonyl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[4-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbonyl]phenyl]methylideneamino]thiourea is Cc1ncc(CO)c(C(=O)c2ccc(/C=N/NC(N)=S)cc2)c1O.
What is the InChIKey of [(E)-[4-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbonyl]phenyl]methylideneamino]thiourea?
The InChIKey is UTHCYEIKTREVDX-KPSZGOFPSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-9-14(22)13(12(8-21)7-18-9)15(23)11-4-2-10(3-5-11)6-19-20-16(17)24/h2-7,21-22H,8H2,1H3,(H3,17,20,24)/b19-6+.
What are the key properties of [(E)-[4-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbonyl]phenyl]methylideneamino]thiourea?
[(E)-[4-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbonyl]phenyl]methylideneamino]thiourea has a molecular weight of 344.40 g/mol, XLogP of 0.99, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbonyl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 15817925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).