1-[(E)-benzylideneamino]-3-(2-methylbutan-2-yl)thiourea

C13H19N3S — CID 131990785

IUPAC1-[(E)-benzylideneamino]-3-(2-methylbutan-2-yl)thiourea
SMILESCCC(C)(C)NC(=S)N/N=C/c1ccccc1
InChIInChI=1S/C13H19N3S/c1-4-13(2,3)15-12(17)16-14-10-11-8-6-5-7-9-11/h5-10H,4H2,1-3H3,(H2,15,16,17)/b14-10+
InChIKeyGJVHHPHCCFQXHY-GXDHUFHOSA-N
MW249.38 g/mol
LogP2.67
Rot. Bonds4

About 1-[(E)-benzylideneamino]-3-(2-methylbutan-2-yl)thiourea

1-[(E)-benzylideneamino]-3-(2-methylbutan-2-yl)thiourea (PubChem CID 131990785) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-[(E)-benzylideneamino]-3-(2-methylbutan-2-yl)thiourea.

Molecular Properties

Compound Name1-[(E)-benzylideneamino]-3-(2-methylbutan-2-yl)thiourea
PubChem CID131990785
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name1-[(E)-benzylideneamino]-3-(2-methylbutan-2-yl)thiourea
SMILESCCC(C)(C)NC(=S)N/N=C/c1ccccc1
InChIInChI=1S/C13H19N3S/c1-4-13(2,3)15-12(17)16-14-10-11-8-6-5-7-9-11/h5-10H,4H2,1-3H3,(H2,15,16,17)/b14-10+
InChIKeyGJVHHPHCCFQXHY-GXDHUFHOSA-N
XLogP2.67
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.67
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-[(E)-benzylideneamino]-3-(2-methylbutan-2-yl)thiourea?
The IUPAC name of 1-[(E)-benzylideneamino]-3-(2-methylbutan-2-yl)thiourea (CID 131990785) is 1-[(E)-benzylideneamino]-3-(2-methylbutan-2-yl)thiourea.
What is the SMILES notation for 1-[(E)-benzylideneamino]-3-(2-methylbutan-2-yl)thiourea?
The canonical SMILES for 1-[(E)-benzylideneamino]-3-(2-methylbutan-2-yl)thiourea is CCC(C)(C)NC(=S)N/N=C/c1ccccc1.
What is the InChIKey of 1-[(E)-benzylideneamino]-3-(2-methylbutan-2-yl)thiourea?
The InChIKey is GJVHHPHCCFQXHY-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H19N3S/c1-4-13(2,3)15-12(17)16-14-10-11-8-6-5-7-9-11/h5-10H,4H2,1-3H3,(H2,15,16,17)/b14-10+.
What are the key properties of 1-[(E)-benzylideneamino]-3-(2-methylbutan-2-yl)thiourea?
1-[(E)-benzylideneamino]-3-(2-methylbutan-2-yl)thiourea has a molecular weight of 249.38 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-benzylideneamino]-3-(2-methylbutan-2-yl)thiourea is sourced from PubChem (CID 131990785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).