[(E)-2-(2,5-dimethylphenyl)sulfanylethylideneamino]thiourea

C11H15N3S2 — CID 127030097

IUPAC[(E)-2-(2,5-dimethylphenyl)sulfanylethylideneamino]thiourea
SMILESCc1ccc(C)c(SC/C=N/NC(N)=S)c1
InChIInChI=1S/C11H15N3S2/c1-8-3-4-9(2)10(7-8)16-6-5-13-14-11(12)15/h3-5,7H,6H2,1-2H3,(H3,12,14,15)/b13-5+
InChIKeyFQVMQBWICHSZHV-WLRTZDKTSA-N
MW253.40 g/mol
LogP2.21
Rot. Bonds4

About [(E)-2-(2,5-dimethylphenyl)sulfanylethylideneamino]thiourea

[(E)-2-(2,5-dimethylphenyl)sulfanylethylideneamino]thiourea (PubChem CID 127030097) has the molecular formula C11H15N3S2 and a molecular weight of 253.40 g/mol. Its IUPAC name is [(E)-2-(2,5-dimethylphenyl)sulfanylethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-2-(2,5-dimethylphenyl)sulfanylethylideneamino]thiourea
PubChem CID127030097
Molecular FormulaC11H15N3S2
Molecular Weight253.40 g/mol
Exact Mass253.07
IUPAC Name[(E)-2-(2,5-dimethylphenyl)sulfanylethylideneamino]thiourea
SMILESCc1ccc(C)c(SC/C=N/NC(N)=S)c1
InChIInChI=1S/C11H15N3S2/c1-8-3-4-9(2)10(7-8)16-6-5-13-14-11(12)15/h3-5,7H,6H2,1-2H3,(H3,12,14,15)/b13-5+
InChIKeyFQVMQBWICHSZHV-WLRTZDKTSA-N
XLogP2.21
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.40
LogP ≤ 52.21
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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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(2,5-dimethylphenyl)sulfanylethylideneamino]thiourea?
The IUPAC name of [(E)-2-(2,5-dimethylphenyl)sulfanylethylideneamino]thiourea (CID 127030097) is [(E)-2-(2,5-dimethylphenyl)sulfanylethylideneamino]thiourea.
What is the SMILES notation for [(E)-2-(2,5-dimethylphenyl)sulfanylethylideneamino]thiourea?
The canonical SMILES for [(E)-2-(2,5-dimethylphenyl)sulfanylethylideneamino]thiourea is Cc1ccc(C)c(SC/C=N/NC(N)=S)c1.
What is the InChIKey of [(E)-2-(2,5-dimethylphenyl)sulfanylethylideneamino]thiourea?
The InChIKey is FQVMQBWICHSZHV-WLRTZDKTSA-N. The full InChI is InChI=1S/C11H15N3S2/c1-8-3-4-9(2)10(7-8)16-6-5-13-14-11(12)15/h3-5,7H,6H2,1-2H3,(H3,12,14,15)/b13-5+.
What are the key properties of [(E)-2-(2,5-dimethylphenyl)sulfanylethylideneamino]thiourea?
[(E)-2-(2,5-dimethylphenyl)sulfanylethylideneamino]thiourea has a molecular weight of 253.40 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(2,5-dimethylphenyl)sulfanylethylideneamino]thiourea is sourced from PubChem (CID 127030097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).