1-[(E)-(5-hydroxy-2-pyridinyl)methylideneamino]-3-(methoxymethyl)thiourea

C9H12N4O2S — CID 135443619

IUPAC1-[(E)-(5-hydroxy-2-pyridinyl)methylideneamino]-3-(methoxymethyl)thiourea
SMILESCOCNC(=S)N/N=C/c1ccc(O)cn1
InChIInChI=1S/C9H12N4O2S/c1-15-6-11-9(16)13-12-4-7-2-3-8(14)5-10-7/h2-5,14H,6H2,1H3,(H2,11,13,16)/b12-4+
InChIKeyPLRWTPCVVPOLHK-UUILKARUSA-N
MW240.29 g/mol
LogP0.19
Rot. Bonds4

About 1-[(E)-(5-hydroxy-2-pyridinyl)methylideneamino]-3-(methoxymethyl)thiourea

1-[(E)-(5-hydroxy-2-pyridinyl)methylideneamino]-3-(methoxymethyl)thiourea (PubChem CID 135443619) has the molecular formula C9H12N4O2S and a molecular weight of 240.29 g/mol. Its IUPAC name is 1-[(E)-(5-hydroxy-2-pyridinyl)methylideneamino]-3-(methoxymethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(5-hydroxy-2-pyridinyl)methylideneamino]-3-(methoxymethyl)thiourea
PubChem CID135443619
Molecular FormulaC9H12N4O2S
Molecular Weight240.29 g/mol
Exact Mass240.07
IUPAC Name1-[(E)-(5-hydroxy-2-pyridinyl)methylideneamino]-3-(methoxymethyl)thiourea
SMILESCOCNC(=S)N/N=C/c1ccc(O)cn1
InChIInChI=1S/C9H12N4O2S/c1-15-6-11-9(16)13-12-4-7-2-3-8(14)5-10-7/h2-5,14H,6H2,1H3,(H2,11,13,16)/b12-4+
InChIKeyPLRWTPCVVPOLHK-UUILKARUSA-N
XLogP0.19
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[(5-hydroxy-2-pyridinyl)methylideneamino]-3-morpholin-4-ylthiourea
CID 3329372
1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 135933853
1-(4-hydroxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
CID 177447098
[(E)-[5-(methylamino)-2-pyridinyl]methylideneamino]thiourea
CID 10219945
1-(3-methylbutyl)-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea
CID 9241154
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 135784660
1-ethyl-3-[(E)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 6910783
1,3-bis[(E)-pyridin-2-ylmethylideneamino]thiourea;bis(cadmium(2+))
CID 10436322
1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135717529
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 135452581
1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
CID 4056507
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135612508

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-hydroxy-2-pyridinyl)methylideneamino]-3-(methoxymethyl)thiourea?
The IUPAC name of 1-[(E)-(5-hydroxy-2-pyridinyl)methylideneamino]-3-(methoxymethyl)thiourea (CID 135443619) is 1-[(E)-(5-hydroxy-2-pyridinyl)methylideneamino]-3-(methoxymethyl)thiourea.
What is the SMILES notation for 1-[(E)-(5-hydroxy-2-pyridinyl)methylideneamino]-3-(methoxymethyl)thiourea?
The canonical SMILES for 1-[(E)-(5-hydroxy-2-pyridinyl)methylideneamino]-3-(methoxymethyl)thiourea is COCNC(=S)N/N=C/c1ccc(O)cn1.
What is the InChIKey of 1-[(E)-(5-hydroxy-2-pyridinyl)methylideneamino]-3-(methoxymethyl)thiourea?
The InChIKey is PLRWTPCVVPOLHK-UUILKARUSA-N. The full InChI is InChI=1S/C9H12N4O2S/c1-15-6-11-9(16)13-12-4-7-2-3-8(14)5-10-7/h2-5,14H,6H2,1H3,(H2,11,13,16)/b12-4+.
What are the key properties of 1-[(E)-(5-hydroxy-2-pyridinyl)methylideneamino]-3-(methoxymethyl)thiourea?
1-[(E)-(5-hydroxy-2-pyridinyl)methylideneamino]-3-(methoxymethyl)thiourea has a molecular weight of 240.29 g/mol, XLogP of 0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-hydroxy-2-pyridinyl)methylideneamino]-3-(methoxymethyl)thiourea is sourced from PubChem (CID 135443619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).