[(E)-(4-methylsulfanylphenyl)methylideneamino]thiourea

C9H11N3S2 — CID 6861647

IUPAC[(E)-(4-methylsulfanylphenyl)methylideneamino]thiourea
SMILESCSc1ccc(/C=N/NC(N)=S)cc1
InChIInChI=1S/C9H11N3S2/c1-14-8-4-2-7(3-5-8)6-11-12-9(10)13/h2-6H,1H3,(H3,10,12,13)/b11-6+
InChIKeyDIOXACGFGYGYPY-IZZDOVSWSA-N
MW225.34 g/mol
LogP1.58
Rot. Bonds3

About [(E)-(4-methylsulfanylphenyl)methylideneamino]thiourea

[(E)-(4-methylsulfanylphenyl)methylideneamino]thiourea (PubChem CID 6861647) has the molecular formula C9H11N3S2 and a molecular weight of 225.34 g/mol. Its IUPAC name is [(E)-(4-methylsulfanylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(4-methylsulfanylphenyl)methylideneamino]thiourea
PubChem CID6861647
Molecular FormulaC9H11N3S2
Molecular Weight225.34 g/mol
Exact Mass225.04
IUPAC Name[(E)-(4-methylsulfanylphenyl)methylideneamino]thiourea
SMILESCSc1ccc(/C=N/NC(N)=S)cc1
InChIInChI=1S/C9H11N3S2/c1-14-8-4-2-7(3-5-8)6-11-12-9(10)13/h2-6H,1H3,(H3,10,12,13)/b11-6+
InChIKeyDIOXACGFGYGYPY-IZZDOVSWSA-N
XLogP1.58
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.58
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

Benzaldehyde Thiosemicarbazone
CID 5711036
Subathizone
CID 6474578
[((1E)-2-phenyl-1-azavinyl)amino]methylthiomethane-1-thione
CID 6789504
[(Z)-benzylideneamino]thiourea
CID 5374647
4-Methylbenzaldehyde thiosemicarbazone
CID 6474563
[(E)-(5-phenylthiophen-2-yl)methylideneamino]thiourea
CID 155535826
[(Z)-1-(4-phenylsulfanylphenyl)ethylideneamino]thiourea
CID 5935636
1-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 9709608
[(E)-2-(3-methylphenyl)sulfanylethylideneamino]thiourea
CID 127030096
[(E)-2-(2,5-dimethylphenyl)sulfanylethylideneamino]thiourea
CID 127030097
[(E)-2-(2-methylphenyl)sulfanylethylideneamino]thiourea
CID 127030663
[(E)-2-(4-methylphenyl)sulfanylethylideneamino]thiourea
CID 127032707

Frequently Asked Questions

What is the IUPAC name of [(E)-(4-methylsulfanylphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(4-methylsulfanylphenyl)methylideneamino]thiourea (CID 6861647) is [(E)-(4-methylsulfanylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(4-methylsulfanylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(4-methylsulfanylphenyl)methylideneamino]thiourea is CSc1ccc(/C=N/NC(N)=S)cc1.
What is the InChIKey of [(E)-(4-methylsulfanylphenyl)methylideneamino]thiourea?
The InChIKey is DIOXACGFGYGYPY-IZZDOVSWSA-N. The full InChI is InChI=1S/C9H11N3S2/c1-14-8-4-2-7(3-5-8)6-11-12-9(10)13/h2-6H,1H3,(H3,10,12,13)/b11-6+.
What are the key properties of [(E)-(4-methylsulfanylphenyl)methylideneamino]thiourea?
[(E)-(4-methylsulfanylphenyl)methylideneamino]thiourea has a molecular weight of 225.34 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-methylsulfanylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6861647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).