1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea

C16H17N3OS — CID 4159494

IUPAC1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESCNC(=S)NN=Cc1ccccc1OCc1ccccc1
InChIInChI=1S/C16H17N3OS/c1-17-16(21)19-18-11-14-9-5-6-10-15(14)20-12-13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H2,17,19,21)
InChIKeyMQXOUUADXSRTGA-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.69
Rot. Bonds5

About 1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea

1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea (PubChem CID 4159494) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea
PubChem CID4159494
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESCNC(=S)NN=Cc1ccccc1OCc1ccccc1
InChIInChI=1S/C16H17N3OS/c1-17-16(21)19-18-11-14-9-5-6-10-15(14)20-12-13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H2,17,19,21)
InChIKeyMQXOUUADXSRTGA-UHFFFAOYSA-N
XLogP2.69
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7575217
1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea
CID 4607886
1-methyl-3-[(E)-(2-pentoxyphenyl)methylideneamino]thiourea
CID 110338496
1-[(E)-(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea
CID 139086277
1-methyl-3-[(E)-(2-phenylmethoxynaphthalen-1-yl)methylideneamino]thiourea
CID 7346399
2-methyl-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]propanamide
CID 94833652
1-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 3668306
N,N'-bis[(Z)-(2-phenylmethoxyphenyl)methylideneamino]heptanediamide
CID 6089663
1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7728948
5-methyl-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide
CID 5427041
4-[[2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 8989417
1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 3568112

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea (CID 4159494) is 1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea is CNC(=S)NN=Cc1ccccc1OCc1ccccc1.
What is the InChIKey of 1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea?
The InChIKey is MQXOUUADXSRTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-17-16(21)19-18-11-14-9-5-6-10-15(14)20-12-13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H2,17,19,21).
What are the key properties of 1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea?
1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea has a molecular weight of 299.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 4159494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).