1-(2,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea

C14H16N2O2S2 — CID 799784

IUPAC1-(2,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)NCc2cccs2)c1
InChIInChI=1S/C14H16N2O2S2/c1-17-10-5-6-13(18-2)12(8-10)16-14(19)15-9-11-4-3-7-20-11/h3-8H,9H2,1-2H3,(H2,15,16,19)
InChIKeyFIZHSFYGDMKZKQ-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.25
Rot. Bonds5

About 1-(2,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea

1-(2,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 799784) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea
PubChem CID799784
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name1-(2,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)NCc2cccs2)c1
InChIInChI=1S/C14H16N2O2S2/c1-17-10-5-6-13(18-2)12(8-10)16-14(19)15-9-11-4-3-7-20-11/h3-8H,9H2,1-2H3,(H2,15,16,19)
InChIKeyFIZHSFYGDMKZKQ-UHFFFAOYSA-N
XLogP3.25
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 853980
CID 853980
CID 3490298
CID 3490298
CID 970598
CID 970598
CID 4349000
CID 4349000
CID 4598526
CID 4598526
CID 738881
CID 738881
CID 531788
CID 531788
CID 800358
CID 800358
CID 805757
CID 805757
CID 805809
CID 805809
CID 1172883
CID 1172883
CID 1172884
CID 1172884

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea (CID 799784) is 1-(2,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea is COc1ccc(OC)c(NC(=S)NCc2cccs2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is FIZHSFYGDMKZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-17-10-5-6-13(18-2)12(8-10)16-14(19)15-9-11-4-3-7-20-11/h3-8H,9H2,1-2H3,(H2,15,16,19).
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea?
1-(2,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 308.43 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 799784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).