1-ethyl-3-[1-(4-methylsulfanylphenyl)ethylideneamino]urea

C12H17N3OS — CID 91942664

IUPAC1-ethyl-3-[1-(4-methylsulfanylphenyl)ethylideneamino]urea
SMILESCCNC(=O)NN=C(C)c1ccc(SC)cc1
InChIInChI=1S/C12H17N3OS/c1-4-13-12(16)15-14-9(2)10-5-7-11(17-3)8-6-10/h5-8H,4H2,1-3H3,(H2,13,15,16)
InChIKeyQLKMPWSZFHJZAS-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.45
Rot. Bonds4

About 1-ethyl-3-[1-(4-methylsulfanylphenyl)ethylideneamino]urea

1-ethyl-3-[1-(4-methylsulfanylphenyl)ethylideneamino]urea (PubChem CID 91942664) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-ethyl-3-[1-(4-methylsulfanylphenyl)ethylideneamino]urea.

Molecular Properties

Compound Name1-ethyl-3-[1-(4-methylsulfanylphenyl)ethylideneamino]urea
PubChem CID91942664
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name1-ethyl-3-[1-(4-methylsulfanylphenyl)ethylideneamino]urea
SMILESCCNC(=O)NN=C(C)c1ccc(SC)cc1
InChIInChI=1S/C12H17N3OS/c1-4-13-12(16)15-14-9(2)10-5-7-11(17-3)8-6-10/h5-8H,4H2,1-3H3,(H2,13,15,16)
InChIKeyQLKMPWSZFHJZAS-UHFFFAOYSA-N
XLogP2.45
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(4-methylsulfanylphenyl)ethylideneamino]urea?
The IUPAC name of 1-ethyl-3-[1-(4-methylsulfanylphenyl)ethylideneamino]urea (CID 91942664) is 1-ethyl-3-[1-(4-methylsulfanylphenyl)ethylideneamino]urea.
What is the SMILES notation for 1-ethyl-3-[1-(4-methylsulfanylphenyl)ethylideneamino]urea?
The canonical SMILES for 1-ethyl-3-[1-(4-methylsulfanylphenyl)ethylideneamino]urea is CCNC(=O)NN=C(C)c1ccc(SC)cc1.
What is the InChIKey of 1-ethyl-3-[1-(4-methylsulfanylphenyl)ethylideneamino]urea?
The InChIKey is QLKMPWSZFHJZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-4-13-12(16)15-14-9(2)10-5-7-11(17-3)8-6-10/h5-8H,4H2,1-3H3,(H2,13,15,16).
What are the key properties of 1-ethyl-3-[1-(4-methylsulfanylphenyl)ethylideneamino]urea?
1-ethyl-3-[1-(4-methylsulfanylphenyl)ethylideneamino]urea has a molecular weight of 251.35 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(4-methylsulfanylphenyl)ethylideneamino]urea is sourced from PubChem (CID 91942664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).