1-[(E)-[(4-tert-butylphenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea

C19H24N4S — CID 71716720

IUPAC1-[(E)-[(4-tert-butylphenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C(\c1ccc(C(C)(C)C)cc1)c1ccccn1
InChIInChI=1S/C19H24N4S/c1-5-20-18(24)23-22-17(16-8-6-7-13-21-16)14-9-11-15(12-10-14)19(2,3)4/h6-13H,5H2,1-4H3,(H2,20,23,24)/b22-17+
InChIKeyXWXDNDXSUGODBR-OQKWZONESA-N
MW340.50 g/mol
LogP3.62
Rot. Bonds4

About 1-[(E)-[(4-tert-butylphenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea

1-[(E)-[(4-tert-butylphenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea (PubChem CID 71716720) has the molecular formula C19H24N4S and a molecular weight of 340.50 g/mol. Its IUPAC name is 1-[(E)-[(4-tert-butylphenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-[(4-tert-butylphenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea
PubChem CID71716720
Molecular FormulaC19H24N4S
Molecular Weight340.50 g/mol
Exact Mass340.17
IUPAC Name1-[(E)-[(4-tert-butylphenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C(\c1ccc(C(C)(C)C)cc1)c1ccccn1
InChIInChI=1S/C19H24N4S/c1-5-20-18(24)23-22-17(16-8-6-7-13-21-16)14-9-11-15(12-10-14)19(2,3)4/h6-13H,5H2,1-4H3,(H2,20,23,24)/b22-17+
InChIKeyXWXDNDXSUGODBR-OQKWZONESA-N
XLogP3.62
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(E)-[(4-tert-butylphenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-[(4-tert-butylphenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea (CID 71716720) is 1-[(E)-[(4-tert-butylphenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-[(4-tert-butylphenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-[(4-tert-butylphenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea is CCNC(=S)N/N=C(\c1ccc(C(C)(C)C)cc1)c1ccccn1.
What is the InChIKey of 1-[(E)-[(4-tert-butylphenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea?
The InChIKey is XWXDNDXSUGODBR-OQKWZONESA-N. The full InChI is InChI=1S/C19H24N4S/c1-5-20-18(24)23-22-17(16-8-6-7-13-21-16)14-9-11-15(12-10-14)19(2,3)4/h6-13H,5H2,1-4H3,(H2,20,23,24)/b22-17+.
What are the key properties of 1-[(E)-[(4-tert-butylphenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea?
1-[(E)-[(4-tert-butylphenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea has a molecular weight of 340.50 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(4-tert-butylphenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea is sourced from PubChem (CID 71716720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).