[(2,6-dimethyl-4-phenylmethoxyphenyl)methylideneamino]thiourea

C17H19N3OS — CID 168536428

IUPAC[(2,6-dimethyl-4-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESCc1cc(OCc2ccccc2)cc(C)c1C=NNC(N)=S
InChIInChI=1S/C17H19N3OS/c1-12-8-15(21-11-14-6-4-3-5-7-14)9-13(2)16(12)10-19-20-17(18)22/h3-10H,11H2,1-2H3,(H3,18,20,22)
InChIKeyHLBOSWDYGGDYKJ-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.05
Rot. Bonds5

About [(2,6-dimethyl-4-phenylmethoxyphenyl)methylideneamino]thiourea

[(2,6-dimethyl-4-phenylmethoxyphenyl)methylideneamino]thiourea (PubChem CID 168536428) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is [(2,6-dimethyl-4-phenylmethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2,6-dimethyl-4-phenylmethoxyphenyl)methylideneamino]thiourea
PubChem CID168536428
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name[(2,6-dimethyl-4-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESCc1cc(OCc2ccccc2)cc(C)c1C=NNC(N)=S
InChIInChI=1S/C17H19N3OS/c1-12-8-15(21-11-14-6-4-3-5-7-14)9-13(2)16(12)10-19-20-17(18)22/h3-10H,11H2,1-2H3,(H3,18,20,22)
InChIKeyHLBOSWDYGGDYKJ-UHFFFAOYSA-N
XLogP3.05
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.05
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

[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 900233
2-N-[(2,6-dimethyl-4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628322
[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]thiourea
CID 136836360
[(4-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 168535095
1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7728948
2-methyl-4,6-bis(phenylmethoxy)benzaldehyde
CID 11359497
[(Z)-[2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6182583
[[3-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea
CID 168534558
1-[(E)-(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea
CID 139086277
1-(2-methylphenyl)-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 6904284
1-(2-methylphenyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7933527
[(Z)-[4-[[2-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139235234

Frequently Asked Questions

What is the IUPAC name of [(2,6-dimethyl-4-phenylmethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(2,6-dimethyl-4-phenylmethoxyphenyl)methylideneamino]thiourea (CID 168536428) is [(2,6-dimethyl-4-phenylmethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(2,6-dimethyl-4-phenylmethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(2,6-dimethyl-4-phenylmethoxyphenyl)methylideneamino]thiourea is Cc1cc(OCc2ccccc2)cc(C)c1C=NNC(N)=S.
What is the InChIKey of [(2,6-dimethyl-4-phenylmethoxyphenyl)methylideneamino]thiourea?
The InChIKey is HLBOSWDYGGDYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-12-8-15(21-11-14-6-4-3-5-7-14)9-13(2)16(12)10-19-20-17(18)22/h3-10H,11H2,1-2H3,(H3,18,20,22).
What are the key properties of [(2,6-dimethyl-4-phenylmethoxyphenyl)methylideneamino]thiourea?
[(2,6-dimethyl-4-phenylmethoxyphenyl)methylideneamino]thiourea has a molecular weight of 313.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,6-dimethyl-4-phenylmethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168536428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).