1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(1R)-1-(4-methylphenyl)propyl]thiourea

C19H25N3O2S2 — CID 100650559

IUPAC1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
SMILESCC[C@@H](NC(=S)Nc1cccc(N(C)S(C)(=O)=O)c1)c1ccc(C)cc1
InChIInChI=1S/C19H25N3O2S2/c1-5-18(15-11-9-14(2)10-12-15)21-19(25)20-16-7-6-8-17(13-16)22(3)26(4,23)24/h6-13,18H,5H2,1-4H3,(H2,20,21,25)/t18-/m1/s1
InChIKeyZFALYMSQICPNMC-GOSISDBHSA-N
MW391.56 g/mol
LogP3.83
Rot. Bonds6

About 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(1R)-1-(4-methylphenyl)propyl]thiourea

1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(1R)-1-(4-methylphenyl)propyl]thiourea (PubChem CID 100650559) has the molecular formula C19H25N3O2S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(1R)-1-(4-methylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
PubChem CID100650559
Molecular FormulaC19H25N3O2S2
Molecular Weight391.56 g/mol
Exact Mass391.14
IUPAC Name1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
SMILESCC[C@@H](NC(=S)Nc1cccc(N(C)S(C)(=O)=O)c1)c1ccc(C)cc1
InChIInChI=1S/C19H25N3O2S2/c1-5-18(15-11-9-14(2)10-12-15)21-19(25)20-16-7-6-8-17(13-16)22(3)26(4,23)24/h6-13,18H,5H2,1-4H3,(H2,20,21,25)/t18-/m1/s1
InChIKeyZFALYMSQICPNMC-GOSISDBHSA-N
XLogP3.83
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.83
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-methylphenyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
CID 133216656
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[1-(2-methylphenyl)ethyl]thiourea
CID 133217034
1-[2-(N-ethyl-4-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100753326
methyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate
CID 100650881
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea
CID 100658733
1-(3,5-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675396
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675395
1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100607309
1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100583194
1-(3,4-dichlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
CID 27519172

Frequently Asked Questions

What is the IUPAC name of 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(1R)-1-(4-methylphenyl)propyl]thiourea?
The IUPAC name of 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(1R)-1-(4-methylphenyl)propyl]thiourea (CID 100650559) is 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(1R)-1-(4-methylphenyl)propyl]thiourea.
What is the SMILES notation for 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(1R)-1-(4-methylphenyl)propyl]thiourea?
The canonical SMILES for 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(1R)-1-(4-methylphenyl)propyl]thiourea is CC[C@@H](NC(=S)Nc1cccc(N(C)S(C)(=O)=O)c1)c1ccc(C)cc1.
What is the InChIKey of 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(1R)-1-(4-methylphenyl)propyl]thiourea?
The InChIKey is ZFALYMSQICPNMC-GOSISDBHSA-N. The full InChI is InChI=1S/C19H25N3O2S2/c1-5-18(15-11-9-14(2)10-12-15)21-19(25)20-16-7-6-8-17(13-16)22(3)26(4,23)24/h6-13,18H,5H2,1-4H3,(H2,20,21,25)/t18-/m1/s1.
What are the key properties of 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(1R)-1-(4-methylphenyl)propyl]thiourea?
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(1R)-1-(4-methylphenyl)propyl]thiourea has a molecular weight of 391.56 g/mol, XLogP of 3.83, 6 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-[(1R)-1-(4-methylphenyl)propyl]thiourea is sourced from PubChem (CID 100650559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).