1-(4-fluoro-3-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea

C16H16FN3OS — CID 123526683

IUPAC1-(4-fluoro-3-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccccc1C=NNC(=S)Nc1ccc(F)c(C)c1
InChIInChI=1S/C16H16FN3OS/c1-11-9-13(7-8-14(11)17)19-16(22)20-18-10-12-5-3-4-6-15(12)21-2/h3-10H,1-2H3,(H2,19,20,22)
InChIKeyLRMYXAKFYILMAM-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.46
Rot. Bonds4

About 1-(4-fluoro-3-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea

1-(4-fluoro-3-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea (PubChem CID 123526683) has the molecular formula C16H16FN3OS and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
PubChem CID123526683
Molecular FormulaC16H16FN3OS
Molecular Weight317.39 g/mol
Exact Mass317.10
IUPAC Name1-(4-fluoro-3-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccccc1C=NNC(=S)Nc1ccc(F)c(C)c1
InChIInChI=1S/C16H16FN3OS/c1-11-9-13(7-8-14(11)17)19-16(22)20-18-10-12-5-3-4-6-15(12)21-2/h3-10H,1-2H3,(H2,19,20,22)
InChIKeyLRMYXAKFYILMAM-UHFFFAOYSA-N
XLogP3.46
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.46
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-(2-methoxyphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 2404947
1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 6288766
1-(2-methoxy-6-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 123792711
1-(4-fluorophenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135842072
1-[(E)-(2-methoxyphenyl)methylideneamino]-3-(4-methyl-3-pyridinyl)thiourea
CID 88916841
N-(3,4-dimethylphenyl)-N'-[(2-methoxyphenyl)methylideneamino]butanediamide
CID 4659144
1-(2-chlorophenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 75596656
1-(3,5-dimethoxyphenyl)-3-(4-fluoro-3-methylphenyl)thiourea
CID 53365022
1,3-bis(4-fluoro-3-methylphenyl)thiourea
CID 53365062
1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 136816674
1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 5150962
1-(6-methoxy-4-methyl-3-pyridinyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 123753156

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea (CID 123526683) is 1-(4-fluoro-3-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea is COc1ccccc1C=NNC(=S)Nc1ccc(F)c(C)c1.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is LRMYXAKFYILMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3OS/c1-11-9-13(7-8-14(11)17)19-16(22)20-18-10-12-5-3-4-6-15(12)21-2/h3-10H,1-2H3,(H2,19,20,22).
What are the key properties of 1-(4-fluoro-3-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea?
1-(4-fluoro-3-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 317.39 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 123526683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).