1-(furan-2-ylmethyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea

C14H15N3O3S — CID 135472973

IUPAC1-(furan-2-ylmethyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(=S)NCc2ccco2)ccc1O
InChIInChI=1S/C14H15N3O3S/c1-19-13-7-10(4-5-12(13)18)8-16-17-14(21)15-9-11-3-2-6-20-11/h2-8,18H,9H2,1H3,(H2,15,17,21)/b16-8+
InChIKeyKCCONMFFVATZGE-LZYBPNLTSA-N
MW305.36 g/mol
LogP1.99
Rot. Bonds5

About 1-(furan-2-ylmethyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea

1-(furan-2-ylmethyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea (PubChem CID 135472973) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
PubChem CID135472973
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name1-(furan-2-ylmethyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(=S)NCc2ccco2)ccc1O
InChIInChI=1S/C14H15N3O3S/c1-19-13-7-10(4-5-12(13)18)8-16-17-14(21)15-9-11-3-2-6-20-11/h2-8,18H,9H2,1H3,(H2,15,17,21)/b16-8+
InChIKeyKCCONMFFVATZGE-LZYBPNLTSA-N
XLogP1.99
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

N1-(2-Furylmethyl)-2-(2,3-dimethoxybenzylidene)hydrazine-1-carbothioamide
CID 9566144
N-(2-furylmethyl)-2-[2-(2-hydroxy-3-methoxybenzylidene)hydrazino]-2-oxoacetamide
CID 135501755
N1-(2-furylmethyl)-2-(2-methoxybenzylidene)hydrazine-1-carbothioamide
CID 9566143
1-(furan-2-ylmethyl)-3-[(E)-1-(4-methoxyphenyl)ethylideneamino]thiourea
CID 6068611
(E)-N-(furan-2-ylmethyl)-2-(3,4,5-trimethoxybenzylidene)hydrazinecarbothioamide
CID 9612957
N-(2-furylmethyl)-2-[2-(4-hydroxy-3-methoxybenzylidene)hydrazino]-2-oxoacetamide
CID 135425010
N1-(2-furylmethyl)-2-(3,5-dibromo-4-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135472972
N-{2-[(2E)-2-(4-hydroxy-3-methoxybenzylidene)hydrazino]-2-oxoethyl}-2-furamide
CID 135439738
4-(2-furylmethyl)-5-(4-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 707012
5-(2,3-dimethoxyphenyl)-4-(2-furylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 890765
4-hydroxybenzaldehyde N-(2-furylmethyl)thiosemicarbazone
CID 135472957
4-(((3-(2-Furyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)-2,6-dimethoxyphenol
CID 135630177

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea (CID 135472973) is 1-(furan-2-ylmethyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea is COc1cc(/C=N/NC(=S)NCc2ccco2)ccc1O.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is KCCONMFFVATZGE-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-19-13-7-10(4-5-12(13)18)8-16-17-14(21)15-9-11-3-2-6-20-11/h2-8,18H,9H2,1H3,(H2,15,17,21)/b16-8+.
What are the key properties of 1-(furan-2-ylmethyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
1-(furan-2-ylmethyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 305.36 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135472973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).