1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-pyridin-4-ylethylidene]amino]thiourea

C13H19N7S2 — CID 167361131

IUPAC1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-pyridin-4-ylethylidene]amino]thiourea
SMILESCCNC(=S)N/N=C/C(=N/NC(=S)NCC)c1ccncc1
InChIInChI=1S/C13H19N7S2/c1-3-15-12(21)19-17-9-11(10-5-7-14-8-6-10)18-20-13(22)16-4-2/h5-9H,3-4H2,1-2H3,(H2,15,19,21)(H2,16,20,22)/b17-9+,18-11-
InChIKeySAXSCRVEVLRJJV-SWZPGNNXSA-N
MW337.48 g/mol
LogP0.74
Rot. Bonds6

About 1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-pyridin-4-ylethylidene]amino]thiourea

1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-pyridin-4-ylethylidene]amino]thiourea (PubChem CID 167361131) has the molecular formula C13H19N7S2 and a molecular weight of 337.48 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-pyridin-4-ylethylidene]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-pyridin-4-ylethylidene]amino]thiourea
PubChem CID167361131
Molecular FormulaC13H19N7S2
Molecular Weight337.48 g/mol
Exact Mass337.11
IUPAC Name1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-pyridin-4-ylethylidene]amino]thiourea
SMILESCCNC(=S)N/N=C/C(=N/NC(=S)NCC)c1ccncc1
InChIInChI=1S/C13H19N7S2/c1-3-15-12(21)19-17-9-11(10-5-7-14-8-6-10)18-20-13(22)16-4-2/h5-9H,3-4H2,1-2H3,(H2,15,19,21)(H2,16,20,22)/b17-9+,18-11-
InChIKeySAXSCRVEVLRJJV-SWZPGNNXSA-N
XLogP0.74
TPSA85.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.48
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-pyridin-4-ylethylidene]amino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-pyridin-4-ylethylidene]amino]thiourea (CID 167361131) is 1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-pyridin-4-ylethylidene]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-pyridin-4-ylethylidene]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-pyridin-4-ylethylidene]amino]thiourea is CCNC(=S)N/N=C/C(=N/NC(=S)NCC)c1ccncc1.
What is the InChIKey of 1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-pyridin-4-ylethylidene]amino]thiourea?
The InChIKey is SAXSCRVEVLRJJV-SWZPGNNXSA-N. The full InChI is InChI=1S/C13H19N7S2/c1-3-15-12(21)19-17-9-11(10-5-7-14-8-6-10)18-20-13(22)16-4-2/h5-9H,3-4H2,1-2H3,(H2,15,19,21)(H2,16,20,22)/b17-9+,18-11-.
What are the key properties of 1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-pyridin-4-ylethylidene]amino]thiourea?
1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-pyridin-4-ylethylidene]amino]thiourea has a molecular weight of 337.48 g/mol, XLogP of 0.74, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-pyridin-4-ylethylidene]amino]thiourea is sourced from PubChem (CID 167361131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).