1-(furan-2-ylmethyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea

C13H13N3O2S — CID 135643822

IUPAC1-(furan-2-ylmethyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccccc1/C=N/NC(=S)NCc1ccco1
InChIInChI=1S/C13H13N3O2S/c17-12-6-2-1-4-10(12)8-15-16-13(19)14-9-11-5-3-7-18-11/h1-8,17H,9H2,(H2,14,16,19)/b15-8+
InChIKeyVOESGNBXSAKGGC-OVCLIPMQSA-N
MW275.33 g/mol
LogP1.98
Rot. Bonds4

About 1-(furan-2-ylmethyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea

1-(furan-2-ylmethyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 135643822) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID135643822
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name1-(furan-2-ylmethyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccccc1/C=N/NC(=S)NCc1ccco1
InChIInChI=1S/C13H13N3O2S/c17-12-6-2-1-4-10(12)8-15-16-13(19)14-9-11-5-3-7-18-11/h1-8,17H,9H2,(H2,14,16,19)/b15-8+
InChIKeyVOESGNBXSAKGGC-OVCLIPMQSA-N
XLogP1.98
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(furan-2-ylmethyl)-3-[(Z)-(2-methylphenyl)methylideneamino]thiourea
CID 7808774
1-(furan-2-ylmethyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 6182059
1,3-bis[(2-hydroxyphenyl)methylideneamino]thiourea
CID 3446799
1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-(furan-2-ylmethyl)thiourea
CID 5410275
1-(furan-2-ylmethyl)-3-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9396679
1-benzyl-3-[(Z)-furan-2-ylmethylideneamino]thiourea
CID 5415725
1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136759286
1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea
CID 3419652
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 135452581
1-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea
CID 3445356
1-(furan-2-ylmethyl)-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea
CID 8981711
1-(4-bromophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 137250213

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea (CID 135643822) is 1-(furan-2-ylmethyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea is Oc1ccccc1/C=N/NC(=S)NCc1ccco1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is VOESGNBXSAKGGC-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H13N3O2S/c17-12-6-2-1-4-10(12)8-15-16-13(19)14-9-11-5-3-7-18-11/h1-8,17H,9H2,(H2,14,16,19)/b15-8+.
What are the key properties of 1-(furan-2-ylmethyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea?
1-(furan-2-ylmethyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 275.33 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135643822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).