1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)thiourea

C17H19N3O2S — CID 8786429

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)thiourea
SMILESCc1cc(C)cc(NNC(=S)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H19N3O2S/c1-11-5-12(2)7-14(6-11)19-20-17(23)18-9-13-3-4-15-16(8-13)22-10-21-15/h3-8,19H,9-10H2,1-2H3,(H2,18,20,23)
InChIKeyXTENALQCJVMKAK-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.02
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)thiourea (PubChem CID 8786429) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)thiourea
PubChem CID8786429
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)thiourea
SMILESCc1cc(C)cc(NNC(=S)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H19N3O2S/c1-11-5-12(2)7-14(6-11)19-20-17(23)18-9-13-3-4-15-16(8-13)22-10-21-15/h3-8,19H,9-10H2,1-2H3,(H2,18,20,23)
InChIKeyXTENALQCJVMKAK-UHFFFAOYSA-N
XLogP3.02
TPSA54.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea
CID 4849056
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea
CID 3666448
1-(1,3-benzodioxol-5-ylmethyl)-3-(cyclopropanecarbonylamino)thiourea
CID 7941644
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 8669471
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea
CID 2193473
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-fluoro-2-methylphenyl)methyl]thiourea
CID 23940152
3-(1,3-benzodioxol-5-ylmethyl)-1-(4-hydroxyphenyl)-1-methylthiourea
CID 7942600
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8626665
3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,5-dimethylphenyl)propanamide
CID 109022776

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)thiourea (CID 8786429) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)thiourea is Cc1cc(C)cc(NNC(=S)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)thiourea?
The InChIKey is XTENALQCJVMKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-11-5-12(2)7-14(6-11)19-20-17(23)18-9-13-3-4-15-16(8-13)22-10-21-15/h3-8,19H,9-10H2,1-2H3,(H2,18,20,23).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)thiourea has a molecular weight of 329.43 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)thiourea is sourced from PubChem (CID 8786429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).