1-(2-cyanoethyl)-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea

C15H16N4OS — CID 2533954

IUPAC1-(2-cyanoethyl)-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESN#CCCN(Cc1cccnc1)C(=S)NCc1ccco1
InChIInChI=1S/C15H16N4OS/c16-6-3-8-19(12-13-4-1-7-17-10-13)15(21)18-11-14-5-2-9-20-14/h1-2,4-5,7,9-10H,3,8,11-12H2,(H,18,21)
InChIKeyJJZQZDMTSPFJPE-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.46
Rot. Bonds6

About 1-(2-cyanoethyl)-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea

1-(2-cyanoethyl)-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 2533954) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID2533954
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name1-(2-cyanoethyl)-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESN#CCCN(Cc1cccnc1)C(=S)NCc1ccco1
InChIInChI=1S/C15H16N4OS/c16-6-3-8-19(12-13-4-1-7-17-10-13)15(21)18-11-14-5-2-9-20-14/h1-2,4-5,7,9-10H,3,8,11-12H2,(H,18,21)
InChIKeyJJZQZDMTSPFJPE-UHFFFAOYSA-N
XLogP2.46
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1-(2-cyanoethyl)-3-(furan-2-ylmethyl)thiourea
CID 74226869
1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2818689
1-(2-cyanoethyl)-3-cyclohexyl-1-(pyridin-3-ylmethyl)thiourea
CID 3968740
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3171732
(1R)-2,2-dichloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide
CID 2375904
3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61183826
3-(furan-2-ylmethyl)-1,1-dipropylthiourea
CID 19653033
1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115667786
5-bromo-2-chloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]benzamide
CID 2377960
1-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 4174927
2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 103752639
2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate
CID 79346037

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-(2-cyanoethyl)-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea (CID 2533954) is 1-(2-cyanoethyl)-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-(2-cyanoethyl)-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea is N#CCCN(Cc1cccnc1)C(=S)NCc1ccco1.
What is the InChIKey of 1-(2-cyanoethyl)-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is JJZQZDMTSPFJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c16-6-3-8-19(12-13-4-1-7-17-10-13)15(21)18-11-14-5-2-9-20-14/h1-2,4-5,7,9-10H,3,8,11-12H2,(H,18,21).
What are the key properties of 1-(2-cyanoethyl)-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
1-(2-cyanoethyl)-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 300.39 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 2533954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).