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

C10H13N3O2S2 — CID 6474578

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IUPAC[(E)-(4-ethylsulfonylphenyl)methylideneamino]thiourea
SMILESCCS(=O)(=O)c1ccc(/C=N/NC(N)=S)cc1
InChIInChI=1S/C10H13N3O2S2/c1-2-17(14,15)9-5-3-8(4-6-9)7-12-13-10(11)16/h3-7H,2H2,1H3,(H3,11,13,16)/b12-7+
InChIKeyVUSKMERTTCJJPM-KPKJPENVSA-N
MW271.37 g/mol
LogP0.65
Rot. Bonds4

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

[(E)-(4-ethylsulfonylphenyl)methylideneamino]thiourea (PubChem CID 6474578) has the molecular formula C10H13N3O2S2 and a molecular weight of 271.37 g/mol. Its IUPAC name is [(E)-(4-ethylsulfonylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(4-ethylsulfonylphenyl)methylideneamino]thiourea
PubChem CID6474578
Molecular FormulaC10H13N3O2S2
Molecular Weight271.37 g/mol
Exact Mass271.04
IUPAC Name[(E)-(4-ethylsulfonylphenyl)methylideneamino]thiourea
SMILESCCS(=O)(=O)c1ccc(/C=N/NC(N)=S)cc1
InChIInChI=1S/C10H13N3O2S2/c1-2-17(14,15)9-5-3-8(4-6-9)7-12-13-10(11)16/h3-7H,2H2,1H3,(H3,11,13,16)/b12-7+
InChIKeyVUSKMERTTCJJPM-KPKJPENVSA-N
XLogP0.65
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 50.65
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

4-(Methylsulfanyl)benzaldehyde thiosemicarbazone
CID 6861647
[(E)-(6-ethyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70690663
[(E)-2-(3-methylphenyl)sulfanylethylideneamino]thiourea
CID 127030096
[(E)-2-(2-methylphenyl)sulfanylethylideneamino]thiourea
CID 127030663
[(E)-2-(4-methylphenyl)sulfanylethylideneamino]thiourea
CID 127032707
[(Z)-(4-ethylsulfonylphenyl)methyleneamino]thiourea
CID 5354104
[(Z)-(4-methylsulfonylphenyl)methyleneamino]thiourea
CID 5355167
4-(2-((Aminothioxomethyl)amino)-2-azavinyl}-1-(methylsulfonyl)benzene
CID 5351726
[(E)-[4-(4-fluorophenyl)sulfanylphenyl]methylideneamino]thiourea
CID 10852122
[(Z)-[4-(benzenesulfonyl)phenyl]methylideneamino]urea
CID 44351801
[(E)-(6-methyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70690662
4-Methyl-1-[4-(methylsulfanyl)benzylidene]thiosemicarbazide
CID 9668519

Frequently Asked Questions

What is the IUPAC name of [(E)-(4-ethylsulfonylphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(4-ethylsulfonylphenyl)methylideneamino]thiourea (CID 6474578) is [(E)-(4-ethylsulfonylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(4-ethylsulfonylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(4-ethylsulfonylphenyl)methylideneamino]thiourea is CCS(=O)(=O)c1ccc(/C=N/NC(N)=S)cc1.
What is the InChIKey of [(E)-(4-ethylsulfonylphenyl)methylideneamino]thiourea?
The InChIKey is VUSKMERTTCJJPM-KPKJPENVSA-N. The full InChI is InChI=1S/C10H13N3O2S2/c1-2-17(14,15)9-5-3-8(4-6-9)7-12-13-10(11)16/h3-7H,2H2,1H3,(H3,11,13,16)/b12-7+.
What are the key properties of [(E)-(4-ethylsulfonylphenyl)methylideneamino]thiourea?
[(E)-(4-ethylsulfonylphenyl)methylideneamino]thiourea has a molecular weight of 271.37 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-ethylsulfonylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6474578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).