1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea

C15H15N5S — CID 3896503

IUPAC1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=C(c1ccccn1)c1ccccn1
InChIInChI=1S/C15H15N5S/c1-2-9-18-15(21)20-19-14(12-7-3-5-10-16-12)13-8-4-6-11-17-13/h2-8,10-11H,1,9H2,(H2,18,20,21)
InChIKeyCNLFYLAQQOXGFU-UHFFFAOYSA-N
MW297.39 g/mol
LogP1.88
Rot. Bonds5

About 1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea

1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea (PubChem CID 3896503) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is 1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea
PubChem CID3896503
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC Name1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=C(c1ccccn1)c1ccccn1
InChIInChI=1S/C15H15N5S/c1-2-9-18-15(21)20-19-14(12-7-3-5-10-16-12)13-8-4-6-11-17-13/h2-8,10-11H,1,9H2,(H2,18,20,21)
InChIKeyCNLFYLAQQOXGFU-UHFFFAOYSA-N
XLogP1.88
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

Triapine
CID 9571836
Dp44mT
CID 10334137
(2E)-2-(1-(2-Pyridinyl)ethylidene)hydrazinecarbothioamide
CID 5480198
N,N-Dimethyl-2-[1-(2-pyridinyl)ethylidene]hydrazinecarbothioamide
CID 3005617
1-(2-Chlorophenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3005038
4-Ethyl-1-(1-(2-pyridyl)ethylidene)-3-thiosemicarbazide
CID 5920829
1-Phenyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3000575
2-Acetylpyridine-(4-phenylthiosemicarbazone)
CID 5479699
N-[(E)-1-pyridin-2-ylethylideneamino]pyrrolidine-1-carbothioamide
CID 5484394
N'-(1-(Pyridin-2-yl)ethylidene)azetidine-1-carbothiohydrazide
CID 3003931
1-Piperidinecarbothioic acid, 2-(1-(2-pyridinyl)ethylidene)hydrazide
CID 3005684
N-[(E)-1-pyridin-2-ylethylideneamino]azetidine-1-carbothioamide
CID 5351307

Frequently Asked Questions

What is the IUPAC name of 1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea?
The IUPAC name of 1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea (CID 3896503) is 1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea is C=CCNC(=S)NN=C(c1ccccn1)c1ccccn1.
What is the InChIKey of 1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea?
The InChIKey is CNLFYLAQQOXGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c1-2-9-18-15(21)20-19-14(12-7-3-5-10-16-12)13-8-4-6-11-17-13/h2-8,10-11H,1,9H2,(H2,18,20,21).
What are the key properties of 1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea?
1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea has a molecular weight of 297.39 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea is sourced from PubChem (CID 3896503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).