1-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea

C14H19N3O3S — CID 4563993

IUPAC1-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1cccc(C=NNC(=S)NCC2CCCO2)c1O
InChIInChI=1S/C14H19N3O3S/c1-19-12-6-2-4-10(13(12)18)8-16-17-14(21)15-9-11-5-3-7-20-11/h2,4,6,8,11,18H,3,5,7,9H2,1H3,(H2,15,17,21)
InChIKeyYHKCTWSYISPIHV-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.38
Rot. Bonds5

About 1-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea

1-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 4563993) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID4563993
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name1-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1cccc(C=NNC(=S)NCC2CCCO2)c1O
InChIInChI=1S/C14H19N3O3S/c1-19-12-6-2-4-10(13(12)18)8-16-17-14(21)15-9-11-5-3-7-20-11/h2,4,6,8,11,18H,3,5,7,9H2,1H3,(H2,15,17,21)
InChIKeyYHKCTWSYISPIHV-UHFFFAOYSA-N
XLogP1.38
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 42992170
1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135716333
2,3-dimethoxy-6-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]benzoate
CID 8979284
1-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9410306
1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135702262
1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135733273
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5457272
1-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 3884950
1-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9410249
1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9409736
1-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 5224152
1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 135676076

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (CID 4563993) is 1-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is COc1cccc(C=NNC(=S)NCC2CCCO2)c1O.
What is the InChIKey of 1-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is YHKCTWSYISPIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-19-12-6-2-4-10(13(12)18)8-16-17-14(21)15-9-11-5-3-7-20-11/h2,4,6,8,11,18H,3,5,7,9H2,1H3,(H2,15,17,21).
What are the key properties of 1-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
1-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 309.39 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4563993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).