1-[(E)-(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea

C16H17N3O2S — CID 139086277

IUPAC1-[(E)-(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1ccc(OCc2ccccc2)cc1O
InChIInChI=1S/C16H17N3O2S/c1-17-16(22)19-18-10-13-7-8-14(9-15(13)20)21-11-12-5-3-2-4-6-12/h2-10,20H,11H2,1H3,(H2,17,19,22)/b18-10+
InChIKeyJDLJEUCUXGBAFF-VCHYOVAHSA-N
MW315.40 g/mol
LogP2.40
Rot. Bonds5

About 1-[(E)-(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea

1-[(E)-(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea (PubChem CID 139086277) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea
PubChem CID139086277
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name1-[(E)-(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1ccc(OCc2ccccc2)cc1O
InChIInChI=1S/C16H17N3O2S/c1-17-16(22)19-18-10-13-7-8-14(9-15(13)20)21-11-12-5-3-2-4-6-12/h2-10,20H,11H2,1H3,(H2,17,19,22)/b18-10+
InChIKeyJDLJEUCUXGBAFF-VCHYOVAHSA-N
XLogP2.40
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.40
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-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7728948
1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4159494
1-methyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7575217
8-[(2E)-2-[(2-hydroxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid
CID 135775658
1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea
CID 4607886
1-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea
CID 3445356
1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4164336
1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 6025568
1-[(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 4573114
1-methyl-3-[(E)-(2-phenylmethoxynaphthalen-1-yl)methylideneamino]thiourea
CID 7346399
2-[(4-chlorophenyl)iminomethyl]-5-phenylmethoxyphenol
CID 139088519
[(2,6-dimethyl-4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 168536428

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea (CID 139086277) is 1-[(E)-(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea is CNC(=S)N/N=C/c1ccc(OCc2ccccc2)cc1O.
What is the InChIKey of 1-[(E)-(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea?
The InChIKey is JDLJEUCUXGBAFF-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-17-16(22)19-18-10-13-7-8-14(9-15(13)20)21-11-12-5-3-2-4-6-12/h2-10,20H,11H2,1H3,(H2,17,19,22)/b18-10+.
What are the key properties of 1-[(E)-(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea?
1-[(E)-(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea has a molecular weight of 315.40 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 139086277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).