3-(1-pyrazin-2-ylethylideneamino)-1,1-bis(pyridin-2-ylmethyl)thiourea

C19H19N7S — CID 3005298

IUPAC3-(1-pyrazin-2-ylethylideneamino)-1,1-bis(pyridin-2-ylmethyl)thiourea
SMILESCC(=NNC(=S)N(Cc1ccccn1)Cc1ccccn1)c1cnccn1
InChIInChI=1S/C19H19N7S/c1-15(18-12-20-10-11-23-18)24-25-19(27)26(13-16-6-2-4-8-21-16)14-17-7-3-5-9-22-17/h2-12H,13-14H2,1H3,(H,25,27)
InChIKeyOHUPQINJOLRADC-UHFFFAOYSA-N
MW377.48 g/mol
LogP2.57
Rot. Bonds6

About 3-(1-pyrazin-2-ylethylideneamino)-1,1-bis(pyridin-2-ylmethyl)thiourea

3-(1-pyrazin-2-ylethylideneamino)-1,1-bis(pyridin-2-ylmethyl)thiourea (PubChem CID 3005298) has the molecular formula C19H19N7S and a molecular weight of 377.48 g/mol. Its IUPAC name is 3-(1-pyrazin-2-ylethylideneamino)-1,1-bis(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(1-pyrazin-2-ylethylideneamino)-1,1-bis(pyridin-2-ylmethyl)thiourea
PubChem CID3005298
Molecular FormulaC19H19N7S
Molecular Weight377.48 g/mol
Exact Mass377.14
IUPAC Name3-(1-pyrazin-2-ylethylideneamino)-1,1-bis(pyridin-2-ylmethyl)thiourea
SMILESCC(=NNC(=S)N(Cc1ccccn1)Cc1ccccn1)c1cnccn1
InChIInChI=1S/C19H19N7S/c1-15(18-12-20-10-11-23-18)24-25-19(27)26(13-16-6-2-4-8-21-16)14-17-7-3-5-9-22-17/h2-12H,13-14H2,1H3,(H,25,27)
InChIKeyOHUPQINJOLRADC-UHFFFAOYSA-N
XLogP2.57
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(1-pyrazin-2-ylethylideneamino)-1,1-bis(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 3-(1-pyrazin-2-ylethylideneamino)-1,1-bis(pyridin-2-ylmethyl)thiourea (CID 3005298) is 3-(1-pyrazin-2-ylethylideneamino)-1,1-bis(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(1-pyrazin-2-ylethylideneamino)-1,1-bis(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 3-(1-pyrazin-2-ylethylideneamino)-1,1-bis(pyridin-2-ylmethyl)thiourea is CC(=NNC(=S)N(Cc1ccccn1)Cc1ccccn1)c1cnccn1.
What is the InChIKey of 3-(1-pyrazin-2-ylethylideneamino)-1,1-bis(pyridin-2-ylmethyl)thiourea?
The InChIKey is OHUPQINJOLRADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7S/c1-15(18-12-20-10-11-23-18)24-25-19(27)26(13-16-6-2-4-8-21-16)14-17-7-3-5-9-22-17/h2-12H,13-14H2,1H3,(H,25,27).
What are the key properties of 3-(1-pyrazin-2-ylethylideneamino)-1,1-bis(pyridin-2-ylmethyl)thiourea?
3-(1-pyrazin-2-ylethylideneamino)-1,1-bis(pyridin-2-ylmethyl)thiourea has a molecular weight of 377.48 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pyrazin-2-ylethylideneamino)-1,1-bis(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 3005298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).