1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea

C18H20N2O3S — CID 100635759

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
SMILESCC(C)Oc1ccc(CNC(=S)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H20N2O3S/c1-12(2)23-15-6-3-13(4-7-15)10-19-18(24)20-14-5-8-16-17(9-14)22-11-21-16/h3-9,12H,10-11H2,1-2H3,(H2,19,20,24)
InChIKeyDTIDGIMSDNFICI-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.69
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea

1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea (PubChem CID 100635759) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
PubChem CID100635759
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
SMILESCC(C)Oc1ccc(CNC(=S)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H20N2O3S/c1-12(2)23-15-6-3-13(4-7-15)10-19-18(24)20-14-5-8-16-17(9-14)22-11-21-16/h3-9,12H,10-11H2,1-2H3,(H2,19,20,24)
InChIKeyDTIDGIMSDNFICI-UHFFFAOYSA-N
XLogP3.69
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 58752930
N-(1,3-benzodioxol-5-yl)-2-(4-propan-2-yloxyanilino)acetamide
CID 109009383
1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea
CID 17268941
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 119117096
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea
CID 3666448
1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethylphenyl)ethyl]thiourea
CID 19675076
1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 43911227
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]thiourea
CID 6975982
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(3-propan-2-yloxyphenyl)propyl]thiourea
CID 100680417
1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100635319
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-propan-2-yloxyphenyl)propanediamide
CID 108955901

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea (CID 100635759) is 1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea is CC(C)Oc1ccc(CNC(=S)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea?
The InChIKey is DTIDGIMSDNFICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-12(2)23-15-6-3-13(4-7-15)10-19-18(24)20-14-5-8-16-17(9-14)22-11-21-16/h3-9,12H,10-11H2,1-2H3,(H2,19,20,24).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea has a molecular weight of 344.44 g/mol, XLogP of 3.69, 5 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-[(4-propan-2-yloxyphenyl)methyl]thiourea is sourced from PubChem (CID 100635759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).