[[3-(5-methylthiophen-2-yl)phenyl]methylideneamino]urea

C13H13N3OS — CID 168533458

IUPAC[[3-(5-methylthiophen-2-yl)phenyl]methylideneamino]urea
SMILESCc1ccc(-c2cccc(C=NNC(N)=O)c2)s1
InChIInChI=1S/C13H13N3OS/c1-9-5-6-12(18-9)11-4-2-3-10(7-11)8-15-16-13(14)17/h2-8H,1H3,(H3,14,16,17)
InChIKeyYERSAIWLJKPRIO-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.73
Rot. Bonds3

About [[3-(5-methylthiophen-2-yl)phenyl]methylideneamino]urea

[[3-(5-methylthiophen-2-yl)phenyl]methylideneamino]urea (PubChem CID 168533458) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is [[3-(5-methylthiophen-2-yl)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-(5-methylthiophen-2-yl)phenyl]methylideneamino]urea
PubChem CID168533458
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name[[3-(5-methylthiophen-2-yl)phenyl]methylideneamino]urea
SMILESCc1ccc(-c2cccc(C=NNC(N)=O)c2)s1
InChIInChI=1S/C13H13N3OS/c1-9-5-6-12(18-9)11-4-2-3-10(7-11)8-15-16-13(14)17/h2-8H,1H3,(H3,14,16,17)
InChIKeyYERSAIWLJKPRIO-UHFFFAOYSA-N
XLogP2.73
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.73
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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Related Compounds

[[3-(4-tert-butylphenyl)phenyl]methylideneamino]urea
CID 168532530
N-[[3-(5-methylthiophen-2-yl)phenyl]methylideneamino]aniline
CID 169383574
[[3-(3-fluoro-4-methoxyphenyl)phenyl]methylideneamino]urea
CID 168532493
[(E)-benzylideneamino]urea
CID 6861419
[[3-(cyanomethyl)phenyl]methylideneamino]urea
CID 168534094
3-[(carbamoylhydrazinylidene)methyl]-N,N-dimethylbenzamide
CID 168533468
[[3-(propan-2-yloxymethyl)phenyl]methylideneamino]urea
CID 168532038
N-[(3-fluorophenyl)methylideneamino]-5-methylthiophene-2-carboxamide
CID 841340
[[3-[[di(propan-2-yl)amino]methyl]phenyl]methylideneamino]urea
CID 168532138
[[3-[1-(dimethylamino)ethyl]phenyl]methylideneamino]urea
CID 168531880
[(E)-(4-fluoro-3-methylphenyl)methylideneamino]urea
CID 63318884
[(3-propylsulfanylphenyl)methylideneamino]urea
CID 168532022

Frequently Asked Questions

What is the IUPAC name of [[3-(5-methylthiophen-2-yl)phenyl]methylideneamino]urea?
The IUPAC name of [[3-(5-methylthiophen-2-yl)phenyl]methylideneamino]urea (CID 168533458) is [[3-(5-methylthiophen-2-yl)phenyl]methylideneamino]urea.
What is the SMILES notation for [[3-(5-methylthiophen-2-yl)phenyl]methylideneamino]urea?
The canonical SMILES for [[3-(5-methylthiophen-2-yl)phenyl]methylideneamino]urea is Cc1ccc(-c2cccc(C=NNC(N)=O)c2)s1.
What is the InChIKey of [[3-(5-methylthiophen-2-yl)phenyl]methylideneamino]urea?
The InChIKey is YERSAIWLJKPRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-9-5-6-12(18-9)11-4-2-3-10(7-11)8-15-16-13(14)17/h2-8H,1H3,(H3,14,16,17).
What are the key properties of [[3-(5-methylthiophen-2-yl)phenyl]methylideneamino]urea?
[[3-(5-methylthiophen-2-yl)phenyl]methylideneamino]urea has a molecular weight of 259.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(5-methylthiophen-2-yl)phenyl]methylideneamino]urea is sourced from PubChem (CID 168533458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).