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

C20H27N3O4S2 — CID 100703468

IUPAC1-[3-(3,4-dimethoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
SMILESCOc1ccc(CCCNC(=S)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1OC
InChIInChI=1S/C20H27N3O4S2/c1-23(29(4,24)25)17-9-5-8-16(14-17)22-20(28)21-12-6-7-15-10-11-18(26-2)19(13-15)27-3/h5,8-11,13-14H,6-7,12H2,1-4H3,(H2,21,22,28)
InChIKeyAVFHEOYKGJPRGX-UHFFFAOYSA-N
MW437.59 g/mol
LogP3.02
Rot. Bonds9

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

1-[3-(3,4-dimethoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea (PubChem CID 100703468) has the molecular formula C20H27N3O4S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
PubChem CID100703468
Molecular FormulaC20H27N3O4S2
Molecular Weight437.59 g/mol
Exact Mass437.14
IUPAC Name1-[3-(3,4-dimethoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
SMILESCOc1ccc(CCCNC(=S)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1OC
InChIInChI=1S/C20H27N3O4S2/c1-23(29(4,24)25)17-9-5-8-16(14-17)22-20(28)21-12-6-7-15-10-11-18(26-2)19(13-15)27-3/h5,8-11,13-14H,6-7,12H2,1-4H3,(H2,21,22,28)
InChIKeyAVFHEOYKGJPRGX-UHFFFAOYSA-N
XLogP3.02
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100677505
1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100607309
1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100754476
1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea
CID 100703961
1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100698893
1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100703541
1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100749935
1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100583194
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-(3-cyclohexylsulfanylpropyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100689630
1-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylurea
CID 48559749
methyl 3-[3-(3,4-dimethoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate
CID 100703483

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea (CID 100703468) is 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea is COc1ccc(CCCNC(=S)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1OC.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The InChIKey is AVFHEOYKGJPRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S2/c1-23(29(4,24)25)17-9-5-8-16(14-17)22-20(28)21-12-6-7-15-10-11-18(26-2)19(13-15)27-3/h5,8-11,13-14H,6-7,12H2,1-4H3,(H2,21,22,28).
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea has a molecular weight of 437.59 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea is sourced from PubChem (CID 100703468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).