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

C15H23N5O3S — CID 135612451

IUPAC1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCc1ncc(CO)c(/C=N/NC(=S)NCCN2CCOCC2)c1O
InChIInChI=1S/C15H23N5O3S/c1-11-14(22)13(12(10-21)8-17-11)9-18-19-15(24)16-2-3-20-4-6-23-7-5-20/h8-9,21-22H,2-7,10H2,1H3,(H2,16,19,24)/b18-9+
InChIKeyAAVMRBOMBTYZIA-GIJQJNRQSA-N
MW353.45 g/mol
LogP-0.28
Rot. Bonds6

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

1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 135612451) has the molecular formula C15H23N5O3S and a molecular weight of 353.45 g/mol. Its IUPAC name is 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID135612451
Molecular FormulaC15H23N5O3S
Molecular Weight353.45 g/mol
Exact Mass353.15
IUPAC Name1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCc1ncc(CO)c(/C=N/NC(=S)NCCN2CCOCC2)c1O
InChIInChI=1S/C15H23N5O3S/c1-11-14(22)13(12(10-21)8-17-11)9-18-19-15(24)16-2-3-20-4-6-23-7-5-20/h8-9,21-22H,2-7,10H2,1H3,(H2,16,19,24)/b18-9+
InChIKeyAAVMRBOMBTYZIA-GIJQJNRQSA-N
XLogP-0.28
TPSA102.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Related Compounds

1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135433240
5-(hydroxymethyl)-2-methyl-4-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]pyridin-3-ol
CID 135828932
1-[(E)-(1-methylindol-3-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508506
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135731420
1-[(E)-(4-fluorophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 6902586
1-[(4-fluorophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 2364737
1-(2-morpholin-4-ylethyl)-3-[(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 2369734
1-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508502
1-[(2-iodophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 2402954
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411568
1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411374
1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 9216862

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (CID 135612451) is 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is Cc1ncc(CO)c(/C=N/NC(=S)NCCN2CCOCC2)c1O.
What is the InChIKey of 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is AAVMRBOMBTYZIA-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H23N5O3S/c1-11-14(22)13(12(10-21)8-17-11)9-18-19-15(24)16-2-3-20-4-6-23-7-5-20/h8-9,21-22H,2-7,10H2,1H3,(H2,16,19,24)/b18-9+.
What are the key properties of 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 353.45 g/mol, XLogP of -0.28, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 135612451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).