(1Z)-1-(1-anilinoethylidene)-3-(pyridin-3-ylmethyl)thiourea

C15H16N4S — CID 57326028

IUPAC(1Z)-1-(1-anilinoethylidene)-3-(pyridin-3-ylmethyl)thiourea
SMILESC/C(=N/C(=S)NCc1cccnc1)Nc1ccccc1
InChIInChI=1S/C15H16N4S/c1-12(18-14-7-3-2-4-8-14)19-15(20)17-11-13-6-5-9-16-10-13/h2-10H,11H2,1H3,(H2,17,18,19,20)
InChIKeyMCCRMKUOWRTQIO-UHFFFAOYSA-N
MW284.39 g/mol
LogP2.99
Rot. Bonds3

About (1Z)-1-(1-anilinoethylidene)-3-(pyridin-3-ylmethyl)thiourea

(1Z)-1-(1-anilinoethylidene)-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 57326028) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is (1Z)-1-(1-anilinoethylidene)-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name(1Z)-1-(1-anilinoethylidene)-3-(pyridin-3-ylmethyl)thiourea
PubChem CID57326028
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name(1Z)-1-(1-anilinoethylidene)-3-(pyridin-3-ylmethyl)thiourea
SMILESC/C(=N/C(=S)NCc1cccnc1)Nc1ccccc1
InChIInChI=1S/C15H16N4S/c1-12(18-14-7-3-2-4-8-14)19-15(20)17-11-13-6-5-9-16-10-13/h2-10H,11H2,1H3,(H2,17,18,19,20)
InChIKeyMCCRMKUOWRTQIO-UHFFFAOYSA-N
XLogP2.99
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(1-anilinoethylidene)-3-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of (1Z)-1-(1-anilinoethylidene)-3-(pyridin-3-ylmethyl)thiourea (CID 57326028) is (1Z)-1-(1-anilinoethylidene)-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for (1Z)-1-(1-anilinoethylidene)-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for (1Z)-1-(1-anilinoethylidene)-3-(pyridin-3-ylmethyl)thiourea is C/C(=N/C(=S)NCc1cccnc1)Nc1ccccc1.
What is the InChIKey of (1Z)-1-(1-anilinoethylidene)-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is MCCRMKUOWRTQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-12(18-14-7-3-2-4-8-14)19-15(20)17-11-13-6-5-9-16-10-13/h2-10H,11H2,1H3,(H2,17,18,19,20).
What are the key properties of (1Z)-1-(1-anilinoethylidene)-3-(pyridin-3-ylmethyl)thiourea?
(1Z)-1-(1-anilinoethylidene)-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 284.39 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(1-anilinoethylidene)-3-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 57326028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).