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

C16H17N3OS — CID 74226869

IUPAC1-benzyl-1-(2-cyanoethyl)-3-(furan-2-ylmethyl)thiourea
SMILESN#CCCN(Cc1ccccc1)C(=S)NCc1ccco1
InChIInChI=1S/C16H17N3OS/c17-9-5-10-19(13-14-6-2-1-3-7-14)16(21)18-12-15-8-4-11-20-15/h1-4,6-8,11H,5,10,12-13H2,(H,18,21)
InChIKeyGZTJAPZCAAVWRU-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.07
Rot. Bonds6

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

1-benzyl-1-(2-cyanoethyl)-3-(furan-2-ylmethyl)thiourea (PubChem CID 74226869) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-benzyl-1-(2-cyanoethyl)-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-(2-cyanoethyl)-3-(furan-2-ylmethyl)thiourea
PubChem CID74226869
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name1-benzyl-1-(2-cyanoethyl)-3-(furan-2-ylmethyl)thiourea
SMILESN#CCCN(Cc1ccccc1)C(=S)NCc1ccco1
InChIInChI=1S/C16H17N3OS/c17-9-5-10-19(13-14-6-2-1-3-7-14)16(21)18-12-15-8-4-11-20-15/h1-4,6-8,11H,5,10,12-13H2,(H,18,21)
InChIKeyGZTJAPZCAAVWRU-UHFFFAOYSA-N
XLogP3.07
TPSA52.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_N(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-cyanoethyl)-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2533954
3-(furan-2-ylmethyl)-1,1-dipropylthiourea
CID 19653033
N-[benzyl(2-cyanoethyl)carbamothioyl]-2-phenylacetamide
CID 43911967
1-benzyl-1-(furan-2-ylmethyl)-3-propylthiourea
CID 17385332
1-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 1175164
1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 1140405
N-[benzyl(2-cyanoethyl)carbamothioyl]cyclopropanecarboxamide
CID 43911968
N-benzyl-N-(cyanomethyl)furan-2-carboxamide
CID 61035761
1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 3169911
4-(chloromethyl)-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzamide
CID 60948719
4-(bromomethyl)-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzamide
CID 102851366
N-[benzyl(2-cyanoethyl)carbamothioyl]thiophene-2-carboxamide
CID 43911955

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(2-cyanoethyl)-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-benzyl-1-(2-cyanoethyl)-3-(furan-2-ylmethyl)thiourea (CID 74226869) is 1-benzyl-1-(2-cyanoethyl)-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-benzyl-1-(2-cyanoethyl)-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-benzyl-1-(2-cyanoethyl)-3-(furan-2-ylmethyl)thiourea is N#CCCN(Cc1ccccc1)C(=S)NCc1ccco1.
What is the InChIKey of 1-benzyl-1-(2-cyanoethyl)-3-(furan-2-ylmethyl)thiourea?
The InChIKey is GZTJAPZCAAVWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c17-9-5-10-19(13-14-6-2-1-3-7-14)16(21)18-12-15-8-4-11-20-15/h1-4,6-8,11H,5,10,12-13H2,(H,18,21).
What are the key properties of 1-benzyl-1-(2-cyanoethyl)-3-(furan-2-ylmethyl)thiourea?
1-benzyl-1-(2-cyanoethyl)-3-(furan-2-ylmethyl)thiourea has a molecular weight of 299.40 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(2-cyanoethyl)-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 74226869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).