(2,4-dipyridin-3-ylpentan-3-ylideneamino)thiourea

C16H19N5S — CID 174477241

IUPAC(2,4-dipyridin-3-ylpentan-3-ylideneamino)thiourea
SMILESCC(C(=NNC(N)=S)C(C)c1cccnc1)c1cccnc1
InChIInChI=1S/C16H19N5S/c1-11(13-5-3-7-18-9-13)15(20-21-16(17)22)12(2)14-6-4-8-19-10-14/h3-12H,1-2H3,(H3,17,21,22)
InChIKeyMUFVGNPTPXBQFP-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.57
Rot. Bonds5

About (2,4-dipyridin-3-ylpentan-3-ylideneamino)thiourea

(2,4-dipyridin-3-ylpentan-3-ylideneamino)thiourea (PubChem CID 174477241) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is (2,4-dipyridin-3-ylpentan-3-ylideneamino)thiourea.

Molecular Properties

Compound Name(2,4-dipyridin-3-ylpentan-3-ylideneamino)thiourea
PubChem CID174477241
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC Name(2,4-dipyridin-3-ylpentan-3-ylideneamino)thiourea
SMILESCC(C(=NNC(N)=S)C(C)c1cccnc1)c1cccnc1
InChIInChI=1S/C16H19N5S/c1-11(13-5-3-7-18-9-13)15(20-21-16(17)22)12(2)14-6-4-8-19-10-14/h3-12H,1-2H3,(H3,17,21,22)
InChIKeyMUFVGNPTPXBQFP-UHFFFAOYSA-N
XLogP2.57
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

2-pyridin-3-ylpropanehydrazide
CID 116843938
1-propan-2-yl-2-(1-pyridin-3-ylethyl)guanidine
CID 62362194
1-methyl-3-(1-pyridin-3-ylethyl)thiourea
CID 115571961
(1R)-1-pyridin-3-ylethanamine;hydrochloride
CID 53487230
1,2-dipyridin-3-ylethylthiourea
CID 20980032
[(E)-1,1-diphenylpropan-2-ylideneamino]thiourea
CID 54785271
4-methyl-2-pyridin-3-ylpentanamide
CID 68724697
6-(1-pyridin-3-ylethylamino)pyridine-2-carbothioamide
CID 64588051
(1R)-N-methyl-1-pyridin-3-ylethanamine
CID 26248773
(2R)-3-pyridin-3-ylbutan-2-ol
CID 57231816
1,2-dimethyl-3-(3-methyl-2-pyridin-3-ylbutyl)guanidine
CID 111911260
N-[2-(methylamino)ethyl]-2-pyridin-3-ylpropanamide
CID 119500824

Frequently Asked Questions

What is the IUPAC name of (2,4-dipyridin-3-ylpentan-3-ylideneamino)thiourea?
The IUPAC name of (2,4-dipyridin-3-ylpentan-3-ylideneamino)thiourea (CID 174477241) is (2,4-dipyridin-3-ylpentan-3-ylideneamino)thiourea.
What is the SMILES notation for (2,4-dipyridin-3-ylpentan-3-ylideneamino)thiourea?
The canonical SMILES for (2,4-dipyridin-3-ylpentan-3-ylideneamino)thiourea is CC(C(=NNC(N)=S)C(C)c1cccnc1)c1cccnc1.
What is the InChIKey of (2,4-dipyridin-3-ylpentan-3-ylideneamino)thiourea?
The InChIKey is MUFVGNPTPXBQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S/c1-11(13-5-3-7-18-9-13)15(20-21-16(17)22)12(2)14-6-4-8-19-10-14/h3-12H,1-2H3,(H3,17,21,22).
What are the key properties of (2,4-dipyridin-3-ylpentan-3-ylideneamino)thiourea?
(2,4-dipyridin-3-ylpentan-3-ylideneamino)thiourea has a molecular weight of 313.43 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dipyridin-3-ylpentan-3-ylideneamino)thiourea is sourced from PubChem (CID 174477241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).