1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-pyridin-3-ylthiourea

C19H17N3O3S — CID 17370494

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-pyridin-3-ylthiourea
SMILESS=C(Nc1cccnc1)N(Cc1ccc2c(c1)OCO2)Cc1ccco1
InChIInChI=1S/C19H17N3O3S/c26-19(21-15-3-1-7-20-10-15)22(12-16-4-2-8-23-16)11-14-5-6-17-18(9-14)25-13-24-17/h1-10H,11-13H2,(H,21,26)
InChIKeyFIQGMUIPMZLJQQ-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.80
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-pyridin-3-ylthiourea

1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-pyridin-3-ylthiourea (PubChem CID 17370494) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-pyridin-3-ylthiourea
PubChem CID17370494
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-pyridin-3-ylthiourea
SMILESS=C(Nc1cccnc1)N(Cc1ccc2c(c1)OCO2)Cc1ccco1
InChIInChI=1S/C19H17N3O3S/c26-19(21-15-3-1-7-20-10-15)22(12-16-4-2-8-23-16)11-14-5-6-17-18(9-14)25-13-24-17/h1-10H,11-13H2,(H,21,26)
InChIKeyFIQGMUIPMZLJQQ-UHFFFAOYSA-N
XLogP3.80
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-pyridin-3-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

1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid
CID 102336345
1-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 4174927
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17369601
1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea
CID 3175585
1-(1,3-benzodioxol-5-ylmethyl)-3-tert-butyl-1-(furan-2-ylmethyl)urea
CID 42724338
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(3-methoxyphenyl)thiourea
CID 3645844
1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)urea
CID 42724349
1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 5161475
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 3355018
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)pentanamide
CID 42724557
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea
CID 3175834
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)acetamide
CID 3247733

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-pyridin-3-ylthiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-pyridin-3-ylthiourea (CID 17370494) is 1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-pyridin-3-ylthiourea is S=C(Nc1cccnc1)N(Cc1ccc2c(c1)OCO2)Cc1ccco1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-pyridin-3-ylthiourea?
The InChIKey is FIQGMUIPMZLJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c26-19(21-15-3-1-7-20-10-15)22(12-16-4-2-8-23-16)11-14-5-6-17-18(9-14)25-13-24-17/h1-10H,11-13H2,(H,21,26).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-pyridin-3-ylthiourea?
1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-pyridin-3-ylthiourea has a molecular weight of 367.43 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-pyridin-3-ylthiourea is sourced from PubChem (CID 17370494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).