1-methyl-3-[4-[(5-methylthiolan-3-yl)amino]phenyl]urea

C13H19N3OS — CID 79942286

IUPAC1-methyl-3-[4-[(5-methylthiolan-3-yl)amino]phenyl]urea
SMILESCNC(=O)Nc1ccc(NC2CSC(C)C2)cc1
InChIInChI=1S/C13H19N3OS/c1-9-7-12(8-18-9)15-10-3-5-11(6-4-10)16-13(17)14-2/h3-6,9,12,15H,7-8H2,1-2H3,(H2,14,16,17)
InChIKeyFYFHZQXPHYZWSA-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.74
Rot. Bonds3

About 1-methyl-3-[4-[(5-methylthiolan-3-yl)amino]phenyl]urea

1-methyl-3-[4-[(5-methylthiolan-3-yl)amino]phenyl]urea (PubChem CID 79942286) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-methyl-3-[4-[(5-methylthiolan-3-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-[(5-methylthiolan-3-yl)amino]phenyl]urea
PubChem CID79942286
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name1-methyl-3-[4-[(5-methylthiolan-3-yl)amino]phenyl]urea
SMILESCNC(=O)Nc1ccc(NC2CSC(C)C2)cc1
InChIInChI=1S/C13H19N3OS/c1-9-7-12(8-18-9)15-10-3-5-11(6-4-10)16-13(17)14-2/h3-6,9,12,15H,7-8H2,1-2H3,(H2,14,16,17)
InChIKeyFYFHZQXPHYZWSA-UHFFFAOYSA-N
XLogP2.74
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-N-[4-[(5-methylthiolan-3-yl)amino]phenyl]acetamide
CID 79941718
1-methyl-3-[4-[(3-methylcyclopentyl)amino]phenyl]urea
CID 64501930
1-[4-[(3-aminocyclobutyl)amino]phenyl]-3-methylurea
CID 80560889
N-ethyl-4-[(5-methylthiolan-3-yl)amino]benzamide
CID 79942728
N-methyl-3-[(5-methylthiolan-3-yl)amino]benzamide
CID 79942700
5-methyl-N-(4-nitrophenyl)thiolan-3-amine
CID 79942549
N-[2-fluoro-5-[(5-methylthiolan-3-yl)amino]phenyl]acetamide
CID 79941370
1-methyl-3-[4-[(1-methylpiperidin-4-yl)amino]phenyl]urea
CID 43744340
N-[4-(2-methoxyethoxy)phenyl]-5-methylthiolan-3-amine
CID 79942281
N-[4-(difluoromethylsulfanyl)phenyl]-5-methylthiolan-3-amine
CID 79942443
N-(4-butylphenyl)-5-methylthiolan-3-amine
CID 79942068
1-methyl-5-[(5-methylthiolan-3-yl)amino]pyridin-2-one
CID 79950791

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[(5-methylthiolan-3-yl)amino]phenyl]urea?
The IUPAC name of 1-methyl-3-[4-[(5-methylthiolan-3-yl)amino]phenyl]urea (CID 79942286) is 1-methyl-3-[4-[(5-methylthiolan-3-yl)amino]phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-[(5-methylthiolan-3-yl)amino]phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-[(5-methylthiolan-3-yl)amino]phenyl]urea is CNC(=O)Nc1ccc(NC2CSC(C)C2)cc1.
What is the InChIKey of 1-methyl-3-[4-[(5-methylthiolan-3-yl)amino]phenyl]urea?
The InChIKey is FYFHZQXPHYZWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-9-7-12(8-18-9)15-10-3-5-11(6-4-10)16-13(17)14-2/h3-6,9,12,15H,7-8H2,1-2H3,(H2,14,16,17).
What are the key properties of 1-methyl-3-[4-[(5-methylthiolan-3-yl)amino]phenyl]urea?
1-methyl-3-[4-[(5-methylthiolan-3-yl)amino]phenyl]urea has a molecular weight of 265.38 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[(5-methylthiolan-3-yl)amino]phenyl]urea is sourced from PubChem (CID 79942286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).