1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea

C13H21N3O2S2 — CID 100607309

IUPAC1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
SMILESCCCCNC(=S)Nc1cccc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C13H21N3O2S2/c1-4-5-9-14-13(19)15-11-7-6-8-12(10-11)16(2)20(3,17)18/h6-8,10H,4-5,9H2,1-3H3,(H2,14,15,19)
InChIKeyFSOJKNJUEUISTQ-UHFFFAOYSA-N
MW315.46 g/mol
LogP2.17
Rot. Bonds6

About 1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea

1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea (PubChem CID 100607309) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
PubChem CID100607309
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Name1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
SMILESCCCCNC(=S)Nc1cccc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C13H21N3O2S2/c1-4-5-9-14-13(19)15-11-7-6-8-12(10-11)16(2)20(3,17)18/h6-8,10H,4-5,9H2,1-3H3,(H2,14,15,19)
InChIKeyFSOJKNJUEUISTQ-UHFFFAOYSA-N
XLogP2.17
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-methoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100677505
1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100583194
1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100698893
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100703468
1-[2-(N-ethyl-4-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100753326
1-(3-cyclohexylsulfanylpropyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100689630
1-[3-(2-ethylpiperidin-1-yl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 133154559
1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100754476
1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100749935
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 100650559
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-(1-phenylethyl)thiourea
CID 133197047
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(1S)-1-phenylethyl]thiourea
CID 100583440

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The IUPAC name of 1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea (CID 100607309) is 1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea.
What is the SMILES notation for 1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The canonical SMILES for 1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea is CCCCNC(=S)Nc1cccc(N(C)S(C)(=O)=O)c1.
What is the InChIKey of 1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The InChIKey is FSOJKNJUEUISTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-4-5-9-14-13(19)15-11-7-6-8-12(10-11)16(2)20(3,17)18/h6-8,10H,4-5,9H2,1-3H3,(H2,14,15,19).
What are the key properties of 1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea has a molecular weight of 315.46 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea is sourced from PubChem (CID 100607309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).