1-(3-cyanophenyl)-3-(furan-2-ylmethyl)thiourea

C13H11N3OS — CID 8614906

IUPAC1-(3-cyanophenyl)-3-(furan-2-ylmethyl)thiourea
SMILESN#Cc1cccc(NC(=S)NCc2ccco2)c1
InChIInChI=1S/C13H11N3OS/c14-8-10-3-1-4-11(7-10)16-13(18)15-9-12-5-2-6-17-12/h1-7H,9H2,(H2,15,16,18)
InChIKeyKIPKEYCOLVYVFX-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.64
Rot. Bonds3

About 1-(3-cyanophenyl)-3-(furan-2-ylmethyl)thiourea

1-(3-cyanophenyl)-3-(furan-2-ylmethyl)thiourea (PubChem CID 8614906) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-(furan-2-ylmethyl)thiourea
PubChem CID8614906
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name1-(3-cyanophenyl)-3-(furan-2-ylmethyl)thiourea
SMILESN#Cc1cccc(NC(=S)NCc2ccco2)c1
InChIInChI=1S/C13H11N3OS/c14-8-10-3-1-4-11(7-10)16-13(18)15-9-12-5-2-6-17-12/h1-7H,9H2,(H2,15,16,18)
InChIKeyKIPKEYCOLVYVFX-UHFFFAOYSA-N
XLogP2.64
TPSA60.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-cyanophenyl)methyl]-3-(furan-2-ylmethyl)urea
CID 47177058
1-(3-cyanophenyl)-3-propylthiourea
CID 7941260
1-(3-cyanophenyl)-3-prop-2-enylthiourea
CID 4601602
N-benzyl-3-(furan-2-ylmethylcarbamothioylamino)benzamide
CID 2211304
4-(3-cyanoanilino)-N-(furan-2-ylmethyl)pyridine-2-carboxamide
CID 109209439
1-(furan-2-ylmethyl)-3-(4-methylsulfanylphenyl)thiourea
CID 8564804
2-[(3-cyanophenyl)methylamino]-N-(furan-2-ylmethyl)propanamide
CID 60918229
1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea
CID 8618168
1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 53489119
tert-butyl 2-[(3-cyanophenyl)carbamothioylamino]acetate
CID 19855133
1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea
CID 8614305
2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(furan-2-ylmethyl)acetamide
CID 8561609

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-(3-cyanophenyl)-3-(furan-2-ylmethyl)thiourea (CID 8614906) is 1-(3-cyanophenyl)-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(3-cyanophenyl)-3-(furan-2-ylmethyl)thiourea is N#Cc1cccc(NC(=S)NCc2ccco2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-(furan-2-ylmethyl)thiourea?
The InChIKey is KIPKEYCOLVYVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c14-8-10-3-1-4-11(7-10)16-13(18)15-9-12-5-2-6-17-12/h1-7H,9H2,(H2,15,16,18).
What are the key properties of 1-(3-cyanophenyl)-3-(furan-2-ylmethyl)thiourea?
1-(3-cyanophenyl)-3-(furan-2-ylmethyl)thiourea has a molecular weight of 257.32 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 8614906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).