1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea

C20H26N2O3S — CID 100703277

IUPAC1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NCCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H26N2O3S/c1-4-25-17-10-6-5-9-16(17)22-20(26)21-13-7-8-15-11-12-18(23-2)19(14-15)24-3/h5-6,9-12,14H,4,7-8,13H2,1-3H3,(H2,21,22,26)
InChIKeyLOJWEIANPBGPSQ-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.02
Rot. Bonds9

About 1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea

1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea (PubChem CID 100703277) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
PubChem CID100703277
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NCCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H26N2O3S/c1-4-25-17-10-6-5-9-16(17)22-20(26)21-13-7-8-15-11-12-18(23-2)19(14-15)24-3/h5-6,9-12,14H,4,7-8,13H2,1-3H3,(H2,21,22,26)
InChIKeyLOJWEIANPBGPSQ-UHFFFAOYSA-N
XLogP4.02
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.02
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-(2-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea
CID 48553603
1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614905
1-(3,4-dimethoxyphenyl)-3-(2-ethoxyphenyl)thiourea
CID 971987
1-decyl-3-(2-ethoxyphenyl)thiourea
CID 19651220
1-dodecyl-3-(2-ethoxyphenyl)thiourea
CID 19651397
1-(2,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614857
methyl 3-[3-(3,4-dimethoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate
CID 100703483
1-(2-ethoxyphenyl)-3-[3-(furan-2-yl)propyl]thiourea
CID 100756038
1-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylurea
CID 48559749
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100733626
1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea
CID 100703961
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine
CID 111812363

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea (CID 100703277) is 1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea is CCOc1ccccc1NC(=S)NCCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea?
The InChIKey is LOJWEIANPBGPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-4-25-17-10-6-5-9-16(17)22-20(26)21-13-7-8-15-11-12-18(23-2)19(14-15)24-3/h5-6,9-12,14H,4,7-8,13H2,1-3H3,(H2,21,22,26).
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea?
1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea has a molecular weight of 374.51 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea is sourced from PubChem (CID 100703277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).