1-methyl-3-[(E)-1-phenylethylideneamino]thiourea

C10H13N3S — CID 7728957

IUPAC1-methyl-3-[(E)-1-phenylethylideneamino]thiourea
SMILESCNC(=S)N/N=C(\C)c1ccccc1
InChIInChI=1S/C10H13N3S/c1-8(12-13-10(14)11-2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,11,13,14)/b12-8+
InChIKeyOBIGTWHPKCCAQH-XYOKQWHBSA-N
MW207.30 g/mol
LogP1.50
Rot. Bonds2

About 1-methyl-3-[(E)-1-phenylethylideneamino]thiourea

1-methyl-3-[(E)-1-phenylethylideneamino]thiourea (PubChem CID 7728957) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is 1-methyl-3-[(E)-1-phenylethylideneamino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(E)-1-phenylethylideneamino]thiourea
PubChem CID7728957
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC Name1-methyl-3-[(E)-1-phenylethylideneamino]thiourea
SMILESCNC(=S)N/N=C(\C)c1ccccc1
InChIInChI=1S/C10H13N3S/c1-8(12-13-10(14)11-2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,11,13,14)/b12-8+
InChIKeyOBIGTWHPKCCAQH-XYOKQWHBSA-N
XLogP1.50
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-methyl-3-[(E)-1-phenylethylideneamino]thiourea?
The IUPAC name of 1-methyl-3-[(E)-1-phenylethylideneamino]thiourea (CID 7728957) is 1-methyl-3-[(E)-1-phenylethylideneamino]thiourea.
What is the SMILES notation for 1-methyl-3-[(E)-1-phenylethylideneamino]thiourea?
The canonical SMILES for 1-methyl-3-[(E)-1-phenylethylideneamino]thiourea is CNC(=S)N/N=C(\C)c1ccccc1.
What is the InChIKey of 1-methyl-3-[(E)-1-phenylethylideneamino]thiourea?
The InChIKey is OBIGTWHPKCCAQH-XYOKQWHBSA-N. The full InChI is InChI=1S/C10H13N3S/c1-8(12-13-10(14)11-2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,11,13,14)/b12-8+.
What are the key properties of 1-methyl-3-[(E)-1-phenylethylideneamino]thiourea?
1-methyl-3-[(E)-1-phenylethylideneamino]thiourea has a molecular weight of 207.30 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(E)-1-phenylethylideneamino]thiourea is sourced from PubChem (CID 7728957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).