1-(1,3-benzodioxol-5-yl)-3-(4-isothiocyanatobutyl)urea

C13H15N3O3S — CID 155519779

IUPAC1-(1,3-benzodioxol-5-yl)-3-(4-isothiocyanatobutyl)urea
SMILESO=C(NCCCCN=C=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H15N3O3S/c17-13(15-6-2-1-5-14-8-20)16-10-3-4-11-12(7-10)19-9-18-11/h3-4,7H,1-2,5-6,9H2,(H2,15,16,17)
InChIKeyBMSRLXZGVTZXHY-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.42
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-(4-isothiocyanatobutyl)urea

1-(1,3-benzodioxol-5-yl)-3-(4-isothiocyanatobutyl)urea (PubChem CID 155519779) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(4-isothiocyanatobutyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(4-isothiocyanatobutyl)urea
PubChem CID155519779
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(4-isothiocyanatobutyl)urea
SMILESO=C(NCCCCN=C=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H15N3O3S/c17-13(15-6-2-1-5-14-8-20)16-10-3-4-11-12(7-10)19-9-18-11/h3-4,7H,1-2,5-6,9H2,(H2,15,16,17)
InChIKeyBMSRLXZGVTZXHY-UHFFFAOYSA-N
XLogP2.42
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(1,3-benzodioxol-5-yl)-3-(4-isothiocyanatobutyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
CID 108895209
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea
CID 47132513
1-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ylethyl)urea
CID 6470232
1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
CID 47152145
1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
CID 47103492
N'-(1,3-benzodioxol-5-yl)-N-(5-hydroxypentyl)oxamide
CID 3156756
1-(1,3-benzodioxol-5-yl)-3-[2-(2,4-dichlorophenyl)ethyl]urea
CID 110372008
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
2-azido-N-(1,3-benzodioxol-5-yl)acetamide
CID 52940396
1-(1,3-benzodioxol-5-yl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea
CID 23609356

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-isothiocyanatobutyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-isothiocyanatobutyl)urea (CID 155519779) is 1-(1,3-benzodioxol-5-yl)-3-(4-isothiocyanatobutyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(4-isothiocyanatobutyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(4-isothiocyanatobutyl)urea is O=C(NCCCCN=C=S)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(4-isothiocyanatobutyl)urea?
The InChIKey is BMSRLXZGVTZXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c17-13(15-6-2-1-5-14-8-20)16-10-3-4-11-12(7-10)19-9-18-11/h3-4,7H,1-2,5-6,9H2,(H2,15,16,17).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(4-isothiocyanatobutyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(4-isothiocyanatobutyl)urea has a molecular weight of 293.35 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(4-isothiocyanatobutyl)urea is sourced from PubChem (CID 155519779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).