1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea

C22H21N3OS — CID 3568112

IUPAC1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
SMILESCc1ccccc1COc1ccccc1C=NNC(=S)Nc1ccccc1
InChIInChI=1S/C22H21N3OS/c1-17-9-5-6-11-19(17)16-26-21-14-8-7-10-18(21)15-23-25-22(27)24-20-12-3-2-4-13-20/h2-15H,16H2,1H3,(H2,24,25,27)
InChIKeyVPYKGOWEUZENAE-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.89
Rot. Bonds6

About 1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea

1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea (PubChem CID 3568112) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
PubChem CID3568112
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
SMILESCc1ccccc1COc1ccccc1C=NNC(=S)Nc1ccccc1
InChIInChI=1S/C22H21N3OS/c1-17-9-5-6-11-19(17)16-26-21-14-8-7-10-18(21)15-23-25-22(27)24-20-12-3-2-4-13-20/h2-15H,16H2,1H3,(H2,24,25,27)
InChIKeyVPYKGOWEUZENAE-UHFFFAOYSA-N
XLogP4.89
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.89
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

[2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3568111
1-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 3668306
1-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-3-phenylthiourea
CID 19579301
2-hydroxy-2-methyl-N-[(Z)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]propanamide
CID 39818823
4-chloro-N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 110338654
4-chloro-N-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]aniline
CID 110840677
1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4159494
1-methyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7575217
1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 118717921
2-[(2E)-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110338657
[(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139236029
1-[(E)-(2,4-diethoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508571

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea (CID 3568112) is 1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea is Cc1ccccc1COc1ccccc1C=NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea?
The InChIKey is VPYKGOWEUZENAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-17-9-5-6-11-19(17)16-26-21-14-8-7-10-18(21)15-23-25-22(27)24-20-12-3-2-4-13-20/h2-15H,16H2,1H3,(H2,24,25,27).
What are the key properties of 1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea?
1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea has a molecular weight of 375.50 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 3568112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).