1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea

C16H13N3O2S — CID 53489119

IUPAC1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
SMILESN#Cc1cccc(NC(=S)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C16H13N3O2S/c17-10-11-2-1-3-12(8-11)18-16(22)19-13-4-5-14-15(9-13)21-7-6-20-14/h1-5,8-9H,6-7H2,(H2,18,19,22)
InChIKeyFRXVVDKJMSDHQX-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.14
Rot. Bonds2

About 1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea

1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea (PubChem CID 53489119) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
PubChem CID53489119
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
SMILESN#Cc1cccc(NC(=S)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C16H13N3O2S/c17-10-11-2-1-3-12(8-11)18-16(22)19-13-4-5-14-15(9-13)21-7-6-20-14/h1-5,8-9H,6-7H2,(H2,18,19,22)
InChIKeyFRXVVDKJMSDHQX-UHFFFAOYSA-N
XLogP3.14
TPSA66.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472
1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanethioamide
CID 10798947
3-N-(1,3-benzodioxol-5-yl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide
CID 109057769
1-(3-cyanophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea
CID 113216900
1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 2731589
N-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide
CID 110374464
3-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 51158448
3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzenesulfonamide
CID 5161699
1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8614863
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea
CID 17375195
1-(3-cyanophenyl)-3-(2,3-dimethylphenyl)thiourea
CID 7941256
1-(3-cyanophenyl)-3-(furan-2-ylmethyl)thiourea
CID 8614906

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
The IUPAC name of 1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea (CID 53489119) is 1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
The canonical SMILES for 1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea is N#Cc1cccc(NC(=S)Nc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
The InChIKey is FRXVVDKJMSDHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c17-10-11-2-1-3-12(8-11)18-16(22)19-13-4-5-14-15(9-13)21-7-6-20-14/h1-5,8-9H,6-7H2,(H2,18,19,22).
What are the key properties of 1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea has a molecular weight of 311.37 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea is sourced from PubChem (CID 53489119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).