1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-ylmethyl)thiourea

C17H22N4OS — CID 6167753

IUPAC1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-ylmethyl)thiourea
SMILESCCN(CC)c1ccc(/C=N/NC(=S)NCc2ccco2)cc1
InChIInChI=1S/C17H22N4OS/c1-3-21(4-2)15-9-7-14(8-10-15)12-19-20-17(23)18-13-16-6-5-11-22-16/h5-12H,3-4,13H2,1-2H3,(H2,18,20,23)/b19-12+
InChIKeyVJUNLCDAPXNXGM-XDHOZWIPSA-N
MW330.46 g/mol
LogP3.12
Rot. Bonds7

About 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-ylmethyl)thiourea

1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-ylmethyl)thiourea (PubChem CID 6167753) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-ylmethyl)thiourea
PubChem CID6167753
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-ylmethyl)thiourea
SMILESCCN(CC)c1ccc(/C=N/NC(=S)NCc2ccco2)cc1
InChIInChI=1S/C17H22N4OS/c1-3-21(4-2)15-9-7-14(8-10-15)12-19-20-17(23)18-13-16-6-5-11-22-16/h5-12H,3-4,13H2,1-2H3,(H2,18,20,23)/b19-12+
InChIKeyVJUNLCDAPXNXGM-XDHOZWIPSA-N
XLogP3.12
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(diethylamino)phenyl]methylideneamino]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-ylmethyl)thiourea (CID 6167753) is 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-ylmethyl)thiourea is CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccco2)cc1.
What is the InChIKey of 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is VJUNLCDAPXNXGM-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-3-21(4-2)15-9-7-14(8-10-15)12-19-20-17(23)18-13-16-6-5-11-22-16/h5-12H,3-4,13H2,1-2H3,(H2,18,20,23)/b19-12+.
What are the key properties of 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-ylmethyl)thiourea?
1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 330.46 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 6167753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).