1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea

C14H22N4S — CID 7728670

IUPAC1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1ccc(N(CC)CC)cc1
InChIInChI=1S/C14H22N4S/c1-4-15-14(19)17-16-11-12-7-9-13(10-8-12)18(5-2)6-3/h7-11H,4-6H2,1-3H3,(H2,15,17,19)/b16-11+
InChIKeySCFIGDPMUJSRMC-LFIBNONCSA-N
MW278.43 g/mol
LogP2.35
Rot. Bonds6

About 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea

1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea (PubChem CID 7728670) has the molecular formula C14H22N4S and a molecular weight of 278.43 g/mol. Its IUPAC name is 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea
PubChem CID7728670
Molecular FormulaC14H22N4S
Molecular Weight278.43 g/mol
Exact Mass278.16
IUPAC Name1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1ccc(N(CC)CC)cc1
InChIInChI=1S/C14H22N4S/c1-4-15-14(19)17-16-11-12-7-9-13(10-8-12)18(5-2)6-3/h7-11H,4-6H2,1-3H3,(H2,15,17,19)/b16-11+
InChIKeySCFIGDPMUJSRMC-LFIBNONCSA-N
XLogP2.35
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 52.35
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-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea (CID 7728670) is 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C/c1ccc(N(CC)CC)cc1.
What is the InChIKey of 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea?
The InChIKey is SCFIGDPMUJSRMC-LFIBNONCSA-N. The full InChI is InChI=1S/C14H22N4S/c1-4-15-14(19)17-16-11-12-7-9-13(10-8-12)18(5-2)6-3/h7-11H,4-6H2,1-3H3,(H2,15,17,19)/b16-11+.
What are the key properties of 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea?
1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea has a molecular weight of 278.43 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 7728670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).