1-(2-methoxy-5-methylphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea

C17H19N3OS2 — CID 6712825

IUPAC1-(2-methoxy-5-methylphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea
SMILESCOc1ccc(C)cc1NC(=S)NN=Cc1ccc(SC)cc1
InChIInChI=1S/C17H19N3OS2/c1-12-4-9-16(21-2)15(10-12)19-17(22)20-18-11-13-5-7-14(23-3)8-6-13/h4-11H,1-3H3,(H2,19,20,22)
InChIKeyRYBSUMZQGTWHSI-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.05
Rot. Bonds5

About 1-(2-methoxy-5-methylphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea

1-(2-methoxy-5-methylphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea (PubChem CID 6712825) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea
PubChem CID6712825
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC Name1-(2-methoxy-5-methylphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea
SMILESCOc1ccc(C)cc1NC(=S)NN=Cc1ccc(SC)cc1
InChIInChI=1S/C17H19N3OS2/c1-12-4-9-16(21-2)15(10-12)19-17(22)20-18-11-13-5-7-14(23-3)8-6-13/h4-11H,1-3H3,(H2,19,20,22)
InChIKeyRYBSUMZQGTWHSI-UHFFFAOYSA-N
XLogP4.05
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.05
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'}

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Related Compounds

1-(2-methoxy-5-methylphenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 6712826
1-(2-methylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 7933541
N-(5-chloro-2-methoxyphenyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]oxamide
CID 94847462
1-(2,3-dimethylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 6186581
1-(2-methoxy-5-methylphenyl)-3-[(3-nitrophenyl)methylideneamino]thiourea
CID 5218623
1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 5417764
1-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2,4-dimethylphenyl)thiourea
CID 18226944
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 4592343
1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 832833
1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 9176021
1-[(3,5-dimethoxyphenyl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea
CID 4018614

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea (CID 6712825) is 1-(2-methoxy-5-methylphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea is COc1ccc(C)cc1NC(=S)NN=Cc1ccc(SC)cc1.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea?
The InChIKey is RYBSUMZQGTWHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS2/c1-12-4-9-16(21-2)15(10-12)19-17(22)20-18-11-13-5-7-14(23-3)8-6-13/h4-11H,1-3H3,(H2,19,20,22).
What are the key properties of 1-(2-methoxy-5-methylphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea?
1-(2-methoxy-5-methylphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea has a molecular weight of 345.49 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6712825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).