[(E)-prop-1-enyl] N'-[5-[4-(dimethylamino)butyl]-3-phenoxy-2-pyridinyl]carbamimidothioate

C21H28N4OS — CID 143556187

IUPAC[(E)-prop-1-enyl] N'-[5-[4-(dimethylamino)butyl]-3-phenoxy-2-pyridinyl]carbamimidothioate
SMILESC/C=C/S/C(N)=N\c1ncc(CCCCN(C)C)cc1Oc1ccccc1
InChIInChI=1S/C21H28N4OS/c1-4-14-27-21(22)24-20-19(26-18-11-6-5-7-12-18)15-17(16-23-20)10-8-9-13-25(2)3/h4-7,11-12,14-16H,8-10,13H2,1-3H3,(H2,22,23,24)/b14-4+
InChIKeyFIKCZPOZJLBXLJ-LNKIKWGQSA-N
MW384.55 g/mol
LogP4.97
Rot. Bonds9

About [(E)-prop-1-enyl] N'-[5-[4-(dimethylamino)butyl]-3-phenoxy-2-pyridinyl]carbamimidothioate

[(E)-prop-1-enyl] N'-[5-[4-(dimethylamino)butyl]-3-phenoxy-2-pyridinyl]carbamimidothioate (PubChem CID 143556187) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is [(E)-prop-1-enyl] N'-[5-[4-(dimethylamino)butyl]-3-phenoxy-2-pyridinyl]carbamimidothioate.

Molecular Properties

Compound Name[(E)-prop-1-enyl] N'-[5-[4-(dimethylamino)butyl]-3-phenoxy-2-pyridinyl]carbamimidothioate
PubChem CID143556187
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name[(E)-prop-1-enyl] N'-[5-[4-(dimethylamino)butyl]-3-phenoxy-2-pyridinyl]carbamimidothioate
SMILESC/C=C/S/C(N)=N\c1ncc(CCCCN(C)C)cc1Oc1ccccc1
InChIInChI=1S/C21H28N4OS/c1-4-14-27-21(22)24-20-19(26-18-11-6-5-7-12-18)15-17(16-23-20)10-8-9-13-25(2)3/h4-7,11-12,14-16H,8-10,13H2,1-3H3,(H2,22,23,24)/b14-4+
InChIKeyFIKCZPOZJLBXLJ-LNKIKWGQSA-N
XLogP4.97
TPSA63.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-prop-1-enyl] N'-[5-[4-(dimethylamino)butyl]-3-phenoxy-2-pyridinyl]carbamimidothioate?
The IUPAC name of [(E)-prop-1-enyl] N'-[5-[4-(dimethylamino)butyl]-3-phenoxy-2-pyridinyl]carbamimidothioate (CID 143556187) is [(E)-prop-1-enyl] N'-[5-[4-(dimethylamino)butyl]-3-phenoxy-2-pyridinyl]carbamimidothioate.
What is the SMILES notation for [(E)-prop-1-enyl] N'-[5-[4-(dimethylamino)butyl]-3-phenoxy-2-pyridinyl]carbamimidothioate?
The canonical SMILES for [(E)-prop-1-enyl] N'-[5-[4-(dimethylamino)butyl]-3-phenoxy-2-pyridinyl]carbamimidothioate is C/C=C/S/C(N)=N\c1ncc(CCCCN(C)C)cc1Oc1ccccc1.
What is the InChIKey of [(E)-prop-1-enyl] N'-[5-[4-(dimethylamino)butyl]-3-phenoxy-2-pyridinyl]carbamimidothioate?
The InChIKey is FIKCZPOZJLBXLJ-LNKIKWGQSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-4-14-27-21(22)24-20-19(26-18-11-6-5-7-12-18)15-17(16-23-20)10-8-9-13-25(2)3/h4-7,11-12,14-16H,8-10,13H2,1-3H3,(H2,22,23,24)/b14-4+.
What are the key properties of [(E)-prop-1-enyl] N'-[5-[4-(dimethylamino)butyl]-3-phenoxy-2-pyridinyl]carbamimidothioate?
[(E)-prop-1-enyl] N'-[5-[4-(dimethylamino)butyl]-3-phenoxy-2-pyridinyl]carbamimidothioate has a molecular weight of 384.55 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-prop-1-enyl] N'-[5-[4-(dimethylamino)butyl]-3-phenoxy-2-pyridinyl]carbamimidothioate is sourced from PubChem (CID 143556187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).