1-tert-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea

C12H18N4S — CID 3005762

IUPAC1-tert-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea
SMILESCC(=NNC(=S)NC(C)(C)C)c1ccccn1
InChIInChI=1S/C12H18N4S/c1-9(10-7-5-6-8-13-10)15-16-11(17)14-12(2,3)4/h5-8H,1-4H3,(H2,14,16,17)
InChIKeyLUHMLCJMYUCKTQ-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.07
Rot. Bonds2

About 1-tert-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea

1-tert-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea (PubChem CID 3005762) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-tert-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea
PubChem CID3005762
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name1-tert-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea
SMILESCC(=NNC(=S)NC(C)(C)C)c1ccccn1
InChIInChI=1S/C12H18N4S/c1-9(10-7-5-6-8-13-10)15-16-11(17)14-12(2,3)4/h5-8H,1-4H3,(H2,14,16,17)
InChIKeyLUHMLCJMYUCKTQ-UHFFFAOYSA-N
XLogP2.07
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.07
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 1-tert-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea?
The IUPAC name of 1-tert-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea (CID 3005762) is 1-tert-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea?
The canonical SMILES for 1-tert-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea is CC(=NNC(=S)NC(C)(C)C)c1ccccn1.
What is the InChIKey of 1-tert-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea?
The InChIKey is LUHMLCJMYUCKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-9(10-7-5-6-8-13-10)15-16-11(17)14-12(2,3)4/h5-8H,1-4H3,(H2,14,16,17).
What are the key properties of 1-tert-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea?
1-tert-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea has a molecular weight of 250.37 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea is sourced from PubChem (CID 3005762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).