1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[1-(2-methylphenyl)ethyl]thiourea

C18H23N3O2S2 — CID 133217034

IUPAC1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[1-(2-methylphenyl)ethyl]thiourea
SMILESCc1ccccc1C(C)NC(=S)Nc1cccc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C18H23N3O2S2/c1-13-8-5-6-11-17(13)14(2)19-18(24)20-15-9-7-10-16(12-15)21(3)25(4,22)23/h5-12,14H,1-4H3,(H2,19,20,24)
InChIKeyILJUPXNDCHDJRJ-UHFFFAOYSA-N
MW377.54 g/mol
LogP3.44
Rot. Bonds5

About 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[1-(2-methylphenyl)ethyl]thiourea

1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[1-(2-methylphenyl)ethyl]thiourea (PubChem CID 133217034) has the molecular formula C18H23N3O2S2 and a molecular weight of 377.54 g/mol. Its IUPAC name is 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[1-(2-methylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[1-(2-methylphenyl)ethyl]thiourea
PubChem CID133217034
Molecular FormulaC18H23N3O2S2
Molecular Weight377.54 g/mol
Exact Mass377.12
IUPAC Name1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[1-(2-methylphenyl)ethyl]thiourea
SMILESCc1ccccc1C(C)NC(=S)Nc1cccc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C18H23N3O2S2/c1-13-8-5-6-11-17(13)14(2)19-18(24)20-15-9-7-10-16(12-15)21(3)25(4,22)23/h5-12,14H,1-4H3,(H2,19,20,24)
InChIKeyILJUPXNDCHDJRJ-UHFFFAOYSA-N
XLogP3.44
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 53.44
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-[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-[(S)-(2-methylphenyl)-phenylmethyl]thiourea
CID 100658733
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 100650559
1-(3-chlorophenyl)-3-[1-(2-methylphenyl)ethyl]thiourea
CID 133217013
1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100583194
2-methyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]propanamide
CID 56920914
1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100607309
(2R)-2-(2,3-dimethylphenoxy)-N-[3-[methyl(methylsulfonyl)amino]phenyl]propanamide
CID 30397106
(2S)-2-[methyl(methylsulfonyl)amino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]-2-phenylacetamide
CID 125054821
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea
CID 100744119
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 2111546

Frequently Asked Questions

What is the IUPAC name of 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[1-(2-methylphenyl)ethyl]thiourea?
The IUPAC name of 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[1-(2-methylphenyl)ethyl]thiourea (CID 133217034) is 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[1-(2-methylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[1-(2-methylphenyl)ethyl]thiourea?
The canonical SMILES for 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[1-(2-methylphenyl)ethyl]thiourea is Cc1ccccc1C(C)NC(=S)Nc1cccc(N(C)S(C)(=O)=O)c1.
What is the InChIKey of 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[1-(2-methylphenyl)ethyl]thiourea?
The InChIKey is ILJUPXNDCHDJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S2/c1-13-8-5-6-11-17(13)14(2)19-18(24)20-15-9-7-10-16(12-15)21(3)25(4,22)23/h5-12,14H,1-4H3,(H2,19,20,24).
What are the key properties of 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[1-(2-methylphenyl)ethyl]thiourea?
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[1-(2-methylphenyl)ethyl]thiourea has a molecular weight of 377.54 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[1-(2-methylphenyl)ethyl]thiourea is sourced from PubChem (CID 133217034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).