1-(1,3-benzodioxol-5-yl)-3-[3-(N-ethyl-4-methylanilino)propyl]thiourea

C20H25N3O2S — CID 100738315

IUPAC1-(1,3-benzodioxol-5-yl)-3-[3-(N-ethyl-4-methylanilino)propyl]thiourea
SMILESCCN(CCCNC(=S)Nc1ccc2c(c1)OCO2)c1ccc(C)cc1
InChIInChI=1S/C20H25N3O2S/c1-3-23(17-8-5-15(2)6-9-17)12-4-11-21-20(26)22-16-7-10-18-19(13-16)25-14-24-18/h5-10,13H,3-4,11-12,14H2,1-2H3,(H2,21,22,26)
InChIKeyIZQIAQGHCDKVLI-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.93
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-3-[3-(N-ethyl-4-methylanilino)propyl]thiourea

1-(1,3-benzodioxol-5-yl)-3-[3-(N-ethyl-4-methylanilino)propyl]thiourea (PubChem CID 100738315) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[3-(N-ethyl-4-methylanilino)propyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[3-(N-ethyl-4-methylanilino)propyl]thiourea
PubChem CID100738315
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[3-(N-ethyl-4-methylanilino)propyl]thiourea
SMILESCCN(CCCNC(=S)Nc1ccc2c(c1)OCO2)c1ccc(C)cc1
InChIInChI=1S/C20H25N3O2S/c1-3-23(17-8-5-15(2)6-9-17)12-4-11-21-20(26)22-16-7-10-18-19(13-16)25-14-24-18/h5-10,13H,3-4,11-12,14H2,1-2H3,(H2,21,22,26)
InChIKeyIZQIAQGHCDKVLI-UHFFFAOYSA-N
XLogP3.93
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thio_urea_A(12)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
1-[3-(N-ethyl-4-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100738747
1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea
CID 100753254
N'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide
CID 108530599
1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672712
1-(1,3-benzodioxol-5-yl)-3-(3-pyrrolidin-1-ylpropyl)thiourea
CID 100630376
1-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100753484
1-(1,3-benzodioxol-5-yl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100615004
1-[2-(N-ethyl-4-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100753326
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea
CID 3666448
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea
CID 19649845
1-[4-(diethylamino)phenyl]-3-propylthiourea
CID 7942260

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-(N-ethyl-4-methylanilino)propyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-(N-ethyl-4-methylanilino)propyl]thiourea (CID 100738315) is 1-(1,3-benzodioxol-5-yl)-3-[3-(N-ethyl-4-methylanilino)propyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[3-(N-ethyl-4-methylanilino)propyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[3-(N-ethyl-4-methylanilino)propyl]thiourea is CCN(CCCNC(=S)Nc1ccc2c(c1)OCO2)c1ccc(C)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[3-(N-ethyl-4-methylanilino)propyl]thiourea?
The InChIKey is IZQIAQGHCDKVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-3-23(17-8-5-15(2)6-9-17)12-4-11-21-20(26)22-16-7-10-18-19(13-16)25-14-24-18/h5-10,13H,3-4,11-12,14H2,1-2H3,(H2,21,22,26).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[3-(N-ethyl-4-methylanilino)propyl]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[3-(N-ethyl-4-methylanilino)propyl]thiourea has a molecular weight of 371.51 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[3-(N-ethyl-4-methylanilino)propyl]thiourea is sourced from PubChem (CID 100738315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).