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

C19H25N3O3S2 — CID 100677505

IUPAC1-[3-(4-methoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
SMILESCOc1ccc(CCCNC(=S)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1
InChIInChI=1S/C19H25N3O3S2/c1-22(27(3,23)24)17-8-4-7-16(14-17)21-19(26)20-13-5-6-15-9-11-18(25-2)12-10-15/h4,7-12,14H,5-6,13H2,1-3H3,(H2,20,21,26)
InChIKeyDJXPXMFNNDOZKW-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.01
Rot. Bonds8

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

1-[3-(4-methoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea (PubChem CID 100677505) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
PubChem CID100677505
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC Name1-[3-(4-methoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
SMILESCOc1ccc(CCCNC(=S)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1
InChIInChI=1S/C19H25N3O3S2/c1-22(27(3,23)24)17-8-4-7-16(14-17)21-19(26)20-13-5-6-15-9-11-18(25-2)12-10-15/h4,7-12,14H,5-6,13H2,1-3H3,(H2,20,21,26)
InChIKeyDJXPXMFNNDOZKW-UHFFFAOYSA-N
XLogP3.01
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dimethoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100703468
1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100754476
1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100607309
1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100698893
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100760555
1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100583194
1-[3-(4-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100677856
1-(3-cyclohexylsulfanylpropyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100689630
1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100749935
1-[2-(N-ethyl-4-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100753326
1-[3-(2-ethylpiperidin-1-yl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 133154559
1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 886944

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The IUPAC name of 1-[3-(4-methoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea (CID 100677505) is 1-[3-(4-methoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The canonical SMILES for 1-[3-(4-methoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea is COc1ccc(CCCNC(=S)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The InChIKey is DJXPXMFNNDOZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c1-22(27(3,23)24)17-8-4-7-16(14-17)21-19(26)20-13-5-6-15-9-11-18(25-2)12-10-15/h4,7-12,14H,5-6,13H2,1-3H3,(H2,20,21,26).
What are the key properties of 1-[3-(4-methoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
1-[3-(4-methoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea has a molecular weight of 407.56 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea is sourced from PubChem (CID 100677505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).