1,2-dipyridin-3-ylethylthiourea

C13H14N4S — CID 20980032

IUPAC1,2-dipyridin-3-ylethylthiourea
SMILESNC(=S)NC(Cc1cccnc1)c1cccnc1
InChIInChI=1S/C13H14N4S/c14-13(18)17-12(11-4-2-6-16-9-11)7-10-3-1-5-15-8-10/h1-6,8-9,12H,7H2,(H3,14,17,18)
InChIKeyIGYYJVMTUQMHLB-UHFFFAOYSA-N
MW258.35 g/mol
LogP1.59
Rot. Bonds4

About 1,2-dipyridin-3-ylethylthiourea

1,2-dipyridin-3-ylethylthiourea (PubChem CID 20980032) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 1,2-dipyridin-3-ylethylthiourea.

Molecular Properties

Compound Name1,2-dipyridin-3-ylethylthiourea
PubChem CID20980032
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name1,2-dipyridin-3-ylethylthiourea
SMILESNC(=S)NC(Cc1cccnc1)c1cccnc1
InChIInChI=1S/C13H14N4S/c14-13(18)17-12(11-4-2-6-16-9-11)7-10-3-1-5-15-8-10/h1-6,8-9,12H,7H2,(H3,14,17,18)
InChIKeyIGYYJVMTUQMHLB-UHFFFAOYSA-N
XLogP1.59
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-3-pyridin-3-ylpropanamide
CID 171502842
[1-(6-chloro-3-pyridinyl)-2-pyridin-3-ylethyl]hydrazine
CID 105253061
(pyridin-3-ylmethylamino)thiourea;hydrochloride
CID 21152363
[2-(3-methylphenyl)-1-pyridin-3-ylethyl]hydrazine
CID 105196124
1-amino-3-pyridin-3-ylpropan-2-ol
CID 56924494
(1R)-2-phenyl-1-pyridin-3-ylethanol
CID 93312258
N-methyl-1-(5-methyl-3-pyridinyl)-2-pyridin-3-ylethanamine
CID 113297193
N-(1-hydroxypropan-2-yl)-2-pyridin-3-ylacetamide
CID 62691061
3-(furan-2-carbonylamino)-3-pyridin-3-ylpropanoic acid
CID 82090064
(1S)-2-phenyl-1-pyridin-3-ylethanamine
CID 93312491
2-phenyl-1-pyridin-3-ylethanamine
CID 10352711
2-(4-iodophenyl)-N-methyl-1-pyridin-3-ylethanamine
CID 65477287

Frequently Asked Questions

What is the IUPAC name of 1,2-dipyridin-3-ylethylthiourea?
The IUPAC name of 1,2-dipyridin-3-ylethylthiourea (CID 20980032) is 1,2-dipyridin-3-ylethylthiourea.
What is the SMILES notation for 1,2-dipyridin-3-ylethylthiourea?
The canonical SMILES for 1,2-dipyridin-3-ylethylthiourea is NC(=S)NC(Cc1cccnc1)c1cccnc1.
What is the InChIKey of 1,2-dipyridin-3-ylethylthiourea?
The InChIKey is IGYYJVMTUQMHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c14-13(18)17-12(11-4-2-6-16-9-11)7-10-3-1-5-15-8-10/h1-6,8-9,12H,7H2,(H3,14,17,18).
What are the key properties of 1,2-dipyridin-3-ylethylthiourea?
1,2-dipyridin-3-ylethylthiourea has a molecular weight of 258.35 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dipyridin-3-ylethylthiourea is sourced from PubChem (CID 20980032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).