[[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]thiourea

C18H21N3O2S — CID 168534737

IUPAC[[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(N)=S)cc1COc1c(C)cccc1C
InChIInChI=1S/C18H21N3O2S/c1-12-5-4-6-13(2)17(12)23-11-15-9-14(7-8-16(15)22-3)10-20-21-18(19)24/h4-10H,11H2,1-3H3,(H3,19,21,24)
InChIKeyBTEASPDSAXWMCM-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.06
Rot. Bonds6

About [[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]thiourea

[[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]thiourea (PubChem CID 168534737) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is [[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]thiourea
PubChem CID168534737
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name[[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(N)=S)cc1COc1c(C)cccc1C
InChIInChI=1S/C18H21N3O2S/c1-12-5-4-6-13(2)17(12)23-11-15-9-14(7-8-16(15)22-3)10-20-21-18(19)24/h4-10H,11H2,1-3H3,(H3,19,21,24)
InChIKeyBTEASPDSAXWMCM-UHFFFAOYSA-N
XLogP3.06
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze [[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6872608
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 7698046
[[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]urea
CID 168532453
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037
[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea
CID 168536139
[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea
CID 168535028
[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea
CID 900230
ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate
CID 4279032
1-[[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629270
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 803110
(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19559421

Frequently Asked Questions

What is the IUPAC name of [[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]thiourea?
The IUPAC name of [[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]thiourea (CID 168534737) is [[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]thiourea.
What is the SMILES notation for [[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]thiourea?
The canonical SMILES for [[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]thiourea is COc1ccc(C=NNC(N)=S)cc1COc1c(C)cccc1C.
What is the InChIKey of [[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]thiourea?
The InChIKey is BTEASPDSAXWMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12-5-4-6-13(2)17(12)23-11-15-9-14(7-8-16(15)22-3)10-20-21-18(19)24/h4-10H,11H2,1-3H3,(H3,19,21,24).
What are the key properties of [[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]thiourea?
[[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]thiourea has a molecular weight of 343.45 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]thiourea is sourced from PubChem (CID 168534737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).