(3Z)-1-benzyl-3-(2-benzyl-4-methyl-3-oxo-1,2,4-thiadiazolidin-5-ylidene)urea

C18H18N4O2S — CID 15733523

IUPAC(3Z)-1-benzyl-3-(2-benzyl-4-methyl-3-oxo-1,2,4-thiadiazolidin-5-ylidene)urea
SMILESCn1c(=O)n(Cc2ccccc2)s/c1=N\C(=O)NCc1ccccc1
InChIInChI=1S/C18H18N4O2S/c1-21-17(20-16(23)19-12-14-8-4-2-5-9-14)25-22(18(21)24)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,19,23)/b20-17-
InChIKeyORKYIKRFQALZEA-JZJYNLBNSA-N
MW354.44 g/mol
LogP2.11
Rot. Bonds4

About (3Z)-1-benzyl-3-(2-benzyl-4-methyl-3-oxo-1,2,4-thiadiazolidin-5-ylidene)urea

(3Z)-1-benzyl-3-(2-benzyl-4-methyl-3-oxo-1,2,4-thiadiazolidin-5-ylidene)urea (PubChem CID 15733523) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is (3Z)-1-benzyl-3-(2-benzyl-4-methyl-3-oxo-1,2,4-thiadiazolidin-5-ylidene)urea.

Molecular Properties

Compound Name(3Z)-1-benzyl-3-(2-benzyl-4-methyl-3-oxo-1,2,4-thiadiazolidin-5-ylidene)urea
PubChem CID15733523
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name(3Z)-1-benzyl-3-(2-benzyl-4-methyl-3-oxo-1,2,4-thiadiazolidin-5-ylidene)urea
SMILESCn1c(=O)n(Cc2ccccc2)s/c1=N\C(=O)NCc1ccccc1
InChIInChI=1S/C18H18N4O2S/c1-21-17(20-16(23)19-12-14-8-4-2-5-9-14)25-22(18(21)24)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,19,23)/b20-17-
InChIKeyORKYIKRFQALZEA-JZJYNLBNSA-N
XLogP2.11
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(4-benzyl-[1,2,4]thiadiazolo[2,3-a]benzimidazol-2-ylidene)urea
CID 2748860
N-benzyl-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121025213
N-benzyl-2-(3-methyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 6502382
N-benzyl-1,2-dimethyl-6-oxopyridine-4-carboxamide
CID 20668750
1-(4-acetyl-5-methyl-1,3-oxathiol-2-ylidene)-3-benzylurea
CID 2748702
N-benzyl-3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carboxamide
CID 14444896
N-benzylacetamide;ethanamine
CID 22257034
3-benzyl-1-hydroxy-1-methylurea
CID 22900753
(4S,5S)-4-N,5-N,1,3-tetrabenzyl-2-oxoimidazolidine-4,5-dicarboxamide
CID 98456274
3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
N-benzyl-1-hydroxy-2,2-dimethylcyclopropane-1-carboxamide
CID 132515764
N-benzyl-2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide
CID 75767813

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-benzyl-3-(2-benzyl-4-methyl-3-oxo-1,2,4-thiadiazolidin-5-ylidene)urea?
The IUPAC name of (3Z)-1-benzyl-3-(2-benzyl-4-methyl-3-oxo-1,2,4-thiadiazolidin-5-ylidene)urea (CID 15733523) is (3Z)-1-benzyl-3-(2-benzyl-4-methyl-3-oxo-1,2,4-thiadiazolidin-5-ylidene)urea.
What is the SMILES notation for (3Z)-1-benzyl-3-(2-benzyl-4-methyl-3-oxo-1,2,4-thiadiazolidin-5-ylidene)urea?
The canonical SMILES for (3Z)-1-benzyl-3-(2-benzyl-4-methyl-3-oxo-1,2,4-thiadiazolidin-5-ylidene)urea is Cn1c(=O)n(Cc2ccccc2)s/c1=N\C(=O)NCc1ccccc1.
What is the InChIKey of (3Z)-1-benzyl-3-(2-benzyl-4-methyl-3-oxo-1,2,4-thiadiazolidin-5-ylidene)urea?
The InChIKey is ORKYIKRFQALZEA-JZJYNLBNSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-21-17(20-16(23)19-12-14-8-4-2-5-9-14)25-22(18(21)24)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,19,23)/b20-17-.
What are the key properties of (3Z)-1-benzyl-3-(2-benzyl-4-methyl-3-oxo-1,2,4-thiadiazolidin-5-ylidene)urea?
(3Z)-1-benzyl-3-(2-benzyl-4-methyl-3-oxo-1,2,4-thiadiazolidin-5-ylidene)urea has a molecular weight of 354.44 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-benzyl-3-(2-benzyl-4-methyl-3-oxo-1,2,4-thiadiazolidin-5-ylidene)urea is sourced from PubChem (CID 15733523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).