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

C16H19N3O2S2 — CID 100583194

IUPAC1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
SMILESCN(c1cccc(NC(=S)NCc2ccccc2)c1)S(C)(=O)=O
InChIInChI=1S/C16H19N3O2S2/c1-19(23(2,20)21)15-10-6-9-14(11-15)18-16(22)17-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H2,17,18,22)
InChIKeyYPBFVVJWYDSEPC-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.57
Rot. Bonds5

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

1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea (PubChem CID 100583194) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
PubChem CID100583194
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC Name1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
SMILESCN(c1cccc(NC(=S)NCc2ccccc2)c1)S(C)(=O)=O
InChIInChI=1S/C16H19N3O2S2/c1-19(23(2,20)21)15-10-6-9-14(11-15)18-16(22)17-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H2,17,18,22)
InChIKeyYPBFVVJWYDSEPC-UHFFFAOYSA-N
XLogP2.57
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100607309
1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100640381
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
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]thiourea
CID 133216149
1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100749935
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100759097
1-[2-(N-ethyl-4-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100753326
1-[3-(4-methoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100677505
1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100754476
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[1-(2-methylphenyl)ethyl]thiourea
CID 133217034
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea
CID 100658733

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The IUPAC name of 1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea (CID 100583194) is 1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The canonical SMILES for 1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea is CN(c1cccc(NC(=S)NCc2ccccc2)c1)S(C)(=O)=O.
What is the InChIKey of 1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The InChIKey is YPBFVVJWYDSEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c1-19(23(2,20)21)15-10-6-9-14(11-15)18-16(22)17-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H2,17,18,22).
What are the key properties of 1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea has a molecular weight of 349.48 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea is sourced from PubChem (CID 100583194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).