1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea

C15H22N2O2S — CID 19650945

IUPAC1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea
SMILESCCCCCC(C)NC(=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N2O2S/c1-3-4-5-6-11(2)16-15(20)17-12-7-8-13-14(9-12)19-10-18-13/h7-9,11H,3-6,10H2,1-2H3,(H2,16,17,20)
InChIKeyFLMYFTJWNLCBAA-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.67
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea

1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea (PubChem CID 19650945) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea
PubChem CID19650945
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea
SMILESCCCCCC(C)NC(=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N2O2S/c1-3-4-5-6-11(2)16-15(20)17-12-7-8-13-14(9-12)19-10-18-13/h7-9,11H,3-6,10H2,1-2H3,(H2,16,17,20)
InChIKeyFLMYFTJWNLCBAA-UHFFFAOYSA-N
XLogP3.67
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea 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-[(2S)-pentan-2-yl]thiourea
CID 92534613
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(dipentylamino)propan-2-yl]thiourea
CID 17376718
N-octan-2-yl-1,3-benzodioxol-5-amine
CID 43129908
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethylphenyl)ethyl]thiourea
CID 19675076
3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea
CID 19653308
1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea
CID 2207383
1-(1,3-benzodioxol-5-yl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154903
1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea
CID 17268941
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea
CID 19649845
1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706242
1-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 133217140

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea (CID 19650945) is 1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea is CCCCCC(C)NC(=S)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea?
The InChIKey is FLMYFTJWNLCBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-3-4-5-6-11(2)16-15(20)17-12-7-8-13-14(9-12)19-10-18-13/h7-9,11H,3-6,10H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea?
1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea has a molecular weight of 294.42 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea is sourced from PubChem (CID 19650945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).