1-(1,3-benzodioxol-5-yl)-3-(3-pyrrolidin-1-ylpropyl)thiourea

C15H21N3O2S — CID 100630376

IUPAC1-(1,3-benzodioxol-5-yl)-3-(3-pyrrolidin-1-ylpropyl)thiourea
SMILESS=C(NCCCN1CCCC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H21N3O2S/c21-15(16-6-3-9-18-7-1-2-8-18)17-12-4-5-13-14(10-12)20-11-19-13/h4-5,10H,1-3,6-9,11H2,(H2,16,17,21)
InChIKeyPVNNZOOIZBDSGL-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.19
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-(3-pyrrolidin-1-ylpropyl)thiourea

1-(1,3-benzodioxol-5-yl)-3-(3-pyrrolidin-1-ylpropyl)thiourea (PubChem CID 100630376) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(3-pyrrolidin-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(3-pyrrolidin-1-ylpropyl)thiourea
PubChem CID100630376
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(3-pyrrolidin-1-ylpropyl)thiourea
SMILESS=C(NCCCN1CCCC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H21N3O2S/c21-15(16-6-3-9-18-7-1-2-8-18)17-12-4-5-13-14(10-12)20-11-19-13/h4-5,10H,1-3,6-9,11H2,(H2,16,17,21)
InChIKeyPVNNZOOIZBDSGL-UHFFFAOYSA-N
XLogP2.19
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 94497077
1-(1,3-benzodioxol-5-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thiourea
CID 100741827
1-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ylethyl)urea
CID 6470232
1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672712
1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 94876840
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686363
1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 100616502
N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389792
N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390476
1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea
CID 100630399
N-(3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 61494334

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(3-pyrrolidin-1-ylpropyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(3-pyrrolidin-1-ylpropyl)thiourea (CID 100630376) is 1-(1,3-benzodioxol-5-yl)-3-(3-pyrrolidin-1-ylpropyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(3-pyrrolidin-1-ylpropyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(3-pyrrolidin-1-ylpropyl)thiourea is S=C(NCCCN1CCCC1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(3-pyrrolidin-1-ylpropyl)thiourea?
The InChIKey is PVNNZOOIZBDSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c21-15(16-6-3-9-18-7-1-2-8-18)17-12-4-5-13-14(10-12)20-11-19-13/h4-5,10H,1-3,6-9,11H2,(H2,16,17,21).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(3-pyrrolidin-1-ylpropyl)thiourea?
1-(1,3-benzodioxol-5-yl)-3-(3-pyrrolidin-1-ylpropyl)thiourea has a molecular weight of 307.42 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(3-pyrrolidin-1-ylpropyl)thiourea is sourced from PubChem (CID 100630376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).