1-[1-(1,3-benzodioxol-5-yl)ethenylamino]-3-benzylthiourea

C17H17N3O2S — CID 2341739

IUPAC1-[1-(1,3-benzodioxol-5-yl)ethenylamino]-3-benzylthiourea
SMILESC=C(NNC(=S)NCc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17N3O2S/c1-12(14-7-8-15-16(9-14)22-11-21-15)19-20-17(23)18-10-13-5-3-2-4-6-13/h2-9,19H,1,10-11H2,(H2,18,20,23)
InChIKeyJPTUZHGHYKEKTP-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.55
Rot. Bonds5

About 1-[1-(1,3-benzodioxol-5-yl)ethenylamino]-3-benzylthiourea

1-[1-(1,3-benzodioxol-5-yl)ethenylamino]-3-benzylthiourea (PubChem CID 2341739) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)ethenylamino]-3-benzylthiourea.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)ethenylamino]-3-benzylthiourea
PubChem CID2341739
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)ethenylamino]-3-benzylthiourea
SMILESC=C(NNC(=S)NCc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17N3O2S/c1-12(14-7-8-15-16(9-14)22-11-21-15)19-20-17(23)18-10-13-5-3-2-4-6-13/h2-9,19H,1,10-11H2,(H2,18,20,23)
InChIKeyJPTUZHGHYKEKTP-UHFFFAOYSA-N
XLogP2.55
TPSA54.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.55
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-benzyl-3-(1-phenylethenylamino)thiourea
CID 2143471
1-benzyl-3-[1-(4-phenylphenyl)ethenylamino]thiourea
CID 2356018
1-benzyl-3-[1-(4-bromophenyl)ethenylamino]thiourea
CID 2110623
1-benzyl-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]thiourea
CID 18271886
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea
CID 4849056
1-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-3-benzylurea
CID 24559575
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(2-benzylphenoxy)acetyl]amino]thiourea
CID 24637371
1-(1,3-benzodioxol-5-ylmethyl)-3-(cyclopropanecarbonylamino)thiourea
CID 7941644
N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-2-phenylacetamide
CID 4789720
N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 60739897
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454865
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethenylamino]-3-benzylthiourea?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethenylamino]-3-benzylthiourea (CID 2341739) is 1-[1-(1,3-benzodioxol-5-yl)ethenylamino]-3-benzylthiourea.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)ethenylamino]-3-benzylthiourea?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)ethenylamino]-3-benzylthiourea is C=C(NNC(=S)NCc1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)ethenylamino]-3-benzylthiourea?
The InChIKey is JPTUZHGHYKEKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-12(14-7-8-15-16(9-14)22-11-21-15)19-20-17(23)18-10-13-5-3-2-4-6-13/h2-9,19H,1,10-11H2,(H2,18,20,23).
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)ethenylamino]-3-benzylthiourea?
1-[1-(1,3-benzodioxol-5-yl)ethenylamino]-3-benzylthiourea has a molecular weight of 327.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)ethenylamino]-3-benzylthiourea is sourced from PubChem (CID 2341739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).