1-benzyl-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]thiourea

C18H19N3O3S — CID 18271886

IUPAC1-benzyl-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]thiourea
SMILESO=C(Cc1ccc2c(c1)OCCO2)NNC(=S)NCc1ccccc1
InChIInChI=1S/C18H19N3O3S/c22-17(11-14-6-7-15-16(10-14)24-9-8-23-15)20-21-18(25)19-12-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,20,22)(H2,19,21,25)
InChIKeyDPRJCUKLYRUXNP-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.70
Rot. Bonds4

About 1-benzyl-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]thiourea

1-benzyl-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]thiourea (PubChem CID 18271886) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 1-benzyl-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]thiourea
PubChem CID18271886
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name1-benzyl-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]thiourea
SMILESO=C(Cc1ccc2c(c1)OCCO2)NNC(=S)NCc1ccccc1
InChIInChI=1S/C18H19N3O3S/c22-17(11-14-6-7-15-16(10-14)24-9-8-23-15)20-21-18(25)19-12-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,20,22)(H2,19,21,25)
InChIKeyDPRJCUKLYRUXNP-UHFFFAOYSA-N
XLogP1.70
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.70
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-[[2-(2-benzylphenoxy)acetyl]amino]thiourea
CID 24637371
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]thiourea
CID 18282065
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-phenoxyethyl)acetamide
CID 26903201
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
CID 62232279
1-[1-(1,3-benzodioxol-5-yl)ethenylamino]-3-benzylthiourea
CID 2341739
1-(1,3-benzodioxol-5-ylmethyl)-3-(cyclopropanecarbonylamino)thiourea
CID 7941644
1-[(4-fluorophenyl)methyl]-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 8942575
N-[2-[2-(benzylcarbamothioyl)hydrazinyl]-2-oxoethyl]furan-2-carboxamide
CID 7977704
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyphenyl)propanamide
CID 31136988
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea
CID 9479398

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]thiourea?
The IUPAC name of 1-benzyl-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]thiourea (CID 18271886) is 1-benzyl-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-benzyl-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]thiourea is O=C(Cc1ccc2c(c1)OCCO2)NNC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]thiourea?
The InChIKey is DPRJCUKLYRUXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c22-17(11-14-6-7-15-16(10-14)24-9-8-23-15)20-21-18(25)19-12-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,20,22)(H2,19,21,25).
What are the key properties of 1-benzyl-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]thiourea?
1-benzyl-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]thiourea has a molecular weight of 357.44 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]thiourea is sourced from PubChem (CID 18271886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).