1-(4-cyanophenyl)-1-(thiophen-2-ylmethyl)thiourea

C13H11N3S2 — CID 54559267

IUPAC1-(4-cyanophenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESN#Cc1ccc(N(Cc2cccs2)C(N)=S)cc1
InChIInChI=1S/C13H11N3S2/c14-8-10-3-5-11(6-4-10)16(13(15)17)9-12-2-1-7-18-12/h1-7H,9H2,(H2,15,17)
InChIKeyZPJVAHYDDYJARH-UHFFFAOYSA-N
MW273.39 g/mol
LogP2.87
Rot. Bonds3

About 1-(4-cyanophenyl)-1-(thiophen-2-ylmethyl)thiourea

1-(4-cyanophenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 54559267) has the molecular formula C13H11N3S2 and a molecular weight of 273.39 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID54559267
Molecular FormulaC13H11N3S2
Molecular Weight273.39 g/mol
Exact Mass273.04
IUPAC Name1-(4-cyanophenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESN#Cc1ccc(N(Cc2cccs2)C(N)=S)cc1
InChIInChI=1S/C13H11N3S2/c14-8-10-3-5-11(6-4-10)16(13(15)17)9-12-2-1-7-18-12/h1-7H,9H2,(H2,15,17)
InChIKeyZPJVAHYDDYJARH-UHFFFAOYSA-N
XLogP2.87
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[carbamothioyl(thiophen-2-ylmethyl)amino]benzoate
CID 86601764
4-(1-hydroxy-2-thiophen-2-ylethyl)benzonitrile
CID 115481022
4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile
CID 61451334
2-(4-cyanophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 9268063
4-[[4-methoxy-N-(thiophen-2-ylmethyl)anilino]methyl]benzonitrile
CID 51110960
3-(4-cyanophenyl)-N,N-bis(thiophen-2-ylmethyl)propanamide
CID 31840668
[4-[[4-cyano-N-(thiophen-2-ylmethyl)anilino]methyl]phenyl] sulfamate
CID 23508472
4-[2-[ethyl(thiophen-2-ylmethyl)amino]acetyl]benzonitrile
CID 62035390
4-cyano-N-ethyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 30171718
2-amino-N-(4-methylphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 39360719
3-cyano-N-cyclopropyl-N-(thiophen-2-ylmethyl)benzamide
CID 37484481
3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]benzonitrile
CID 82797609

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-(4-cyanophenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 54559267) is 1-(4-cyanophenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-cyanophenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-(4-cyanophenyl)-1-(thiophen-2-ylmethyl)thiourea is N#Cc1ccc(N(Cc2cccs2)C(N)=S)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is ZPJVAHYDDYJARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S2/c14-8-10-3-5-11(6-4-10)16(13(15)17)9-12-2-1-7-18-12/h1-7H,9H2,(H2,15,17).
What are the key properties of 1-(4-cyanophenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-(4-cyanophenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 273.39 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 54559267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).