3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea

C10H15N3OS — CID 115192806

IUPAC3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea
SMILESCSc1ccc(CN(C)C(=O)NN)cc1
InChIInChI=1S/C10H15N3OS/c1-13(10(14)12-11)7-8-3-5-9(15-2)6-4-8/h3-6H,7,11H2,1-2H3,(H,12,14)
InChIKeyCJRLMMWVPGBKLA-UHFFFAOYSA-N
MW225.32 g/mol
LogP1.42
Rot. Bonds3

About 3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea

3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea (PubChem CID 115192806) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is 3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea.

Molecular Properties

Compound Name3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea
PubChem CID115192806
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea
SMILESCSc1ccc(CN(C)C(=O)NN)cc1
InChIInChI=1S/C10H15N3OS/c1-13(10(14)12-11)7-8-3-5-9(15-2)6-4-8/h3-6H,7,11H2,1-2H3,(H,12,14)
InChIKeyCJRLMMWVPGBKLA-UHFFFAOYSA-N
XLogP1.42
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]urea
CID 115193067
3-amino-1-[(4-ethylphenyl)methyl]-1-methylurea
CID 115192722
3-amino-1-benzyl-1-methylurea
CID 43163959
N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide
CID 115193789
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid
CID 115141410
N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
CID 43616405
3-hydroxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 115139196
2,2,2-trifluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 62734863
1-methyl-3-(3-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]urea
CID 27868795
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide
CID 115167959
1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(3-propan-2-yloxypropyl)urea
CID 86925078
2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 43346484

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea?
The IUPAC name of 3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea (CID 115192806) is 3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea.
What is the SMILES notation for 3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea?
The canonical SMILES for 3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea is CSc1ccc(CN(C)C(=O)NN)cc1.
What is the InChIKey of 3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea?
The InChIKey is CJRLMMWVPGBKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS/c1-13(10(14)12-11)7-8-3-5-9(15-2)6-4-8/h3-6H,7,11H2,1-2H3,(H,12,14).
What are the key properties of 3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea?
3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea has a molecular weight of 225.32 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea is sourced from PubChem (CID 115192806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).