1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea

C18H22N4O2S — CID 135541144

IUPAC1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1ncc(CO)c(/C=N/NC(=S)Nc2ccc(C(C)C)cc2)c1O
InChIInChI=1S/C18H22N4O2S/c1-11(2)13-4-6-15(7-5-13)21-18(25)22-20-9-16-14(10-23)8-19-12(3)17(16)24/h4-9,11,23-24H,10H2,1-3H3,(H2,21,22,25)/b20-9+
InChIKeySXOMZDGDHFLVAA-AWQFTUOYSA-N
MW358.47 g/mol
LogP3.03
Rot. Bonds5

About 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea

1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 135541144) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID135541144
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1ncc(CO)c(/C=N/NC(=S)Nc2ccc(C(C)C)cc2)c1O
InChIInChI=1S/C18H22N4O2S/c1-11(2)13-4-6-15(7-5-13)21-18(25)22-20-9-16-14(10-23)8-19-12(3)17(16)24/h4-9,11,23-24H,10H2,1-3H3,(H2,21,22,25)/b20-9+
InChIKeySXOMZDGDHFLVAA-AWQFTUOYSA-N
XLogP3.03
TPSA89.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.03
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 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea (CID 135541144) is 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea is Cc1ncc(CO)c(/C=N/NC(=S)Nc2ccc(C(C)C)cc2)c1O.
What is the InChIKey of 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is SXOMZDGDHFLVAA-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-11(2)13-4-6-15(7-5-13)21-18(25)22-20-9-16-14(10-23)8-19-12(3)17(16)24/h4-9,11,23-24H,10H2,1-3H3,(H2,21,22,25)/b20-9+.
What are the key properties of 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea?
1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 358.47 g/mol, XLogP of 3.03, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 135541144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).