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

C17H21N3O2S2 — CID 133197047

IUPAC1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)Nc1cccc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C17H21N3O2S2/c1-13(14-8-5-4-6-9-14)18-17(23)19-15-10-7-11-16(12-15)20(2)24(3,21)22/h4-13H,1-3H3,(H2,18,19,23)
InChIKeyZXSCOSCEOBSFHT-UHFFFAOYSA-N
MW363.51 g/mol
LogP3.13
Rot. Bonds5

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

1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-(1-phenylethyl)thiourea (PubChem CID 133197047) has the molecular formula C17H21N3O2S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-(1-phenylethyl)thiourea
PubChem CID133197047
Molecular FormulaC17H21N3O2S2
Molecular Weight363.51 g/mol
Exact Mass363.11
IUPAC Name1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)Nc1cccc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C17H21N3O2S2/c1-13(14-8-5-4-6-9-14)18-17(23)19-15-10-7-11-16(12-15)20(2)24(3,21)22/h4-13H,1-3H3,(H2,18,19,23)
InChIKeyZXSCOSCEOBSFHT-UHFFFAOYSA-N
XLogP3.13
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.13
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-[(1S)-1-phenylethyl]thiourea
CID 100583440
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
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 100650559
1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100583194
(2S)-2-[methyl(methylsulfonyl)amino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]-2-phenylacetamide
CID 125054821
2-methyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]propanamide
CID 56920914
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100607309
1-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8619758
N-[3-[methyl(methylsulfonyl)amino]phenyl]-2-phenylsulfanylpropanamide
CID 2942864
(2S)-2-benzylsulfanyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]propanamide
CID 126135835

Frequently Asked Questions

What is the IUPAC name of 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-(1-phenylethyl)thiourea (CID 133197047) is 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-(1-phenylethyl)thiourea is CC(NC(=S)Nc1cccc(N(C)S(C)(=O)=O)c1)c1ccccc1.
What is the InChIKey of 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-(1-phenylethyl)thiourea?
The InChIKey is ZXSCOSCEOBSFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S2/c1-13(14-8-5-4-6-9-14)18-17(23)19-15-10-7-11-16(12-15)20(2)24(3,21)22/h4-13H,1-3H3,(H2,18,19,23).
What are the key properties of 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-(1-phenylethyl)thiourea?
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-(1-phenylethyl)thiourea has a molecular weight of 363.51 g/mol, XLogP of 3.13, 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-phenylethyl)thiourea is sourced from PubChem (CID 133197047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).