1,1-dimethyl-3-(thiophen-2-ylmethyl)thiourea

C8H12N2S2 — CID 2732032

IUPAC1,1-dimethyl-3-(thiophen-2-ylmethyl)thiourea
SMILESCN(C)C(=S)NCc1cccs1
InChIInChI=1S/C8H12N2S2/c1-10(2)8(11)9-6-7-4-3-5-12-7/h3-5H,6H2,1-2H3,(H,9,11)
InChIKeyWGAFDQXTNBKUHP-UHFFFAOYSA-N
MW200.33 g/mol
LogP1.68
Rot. Bonds2

About 1,1-dimethyl-3-(thiophen-2-ylmethyl)thiourea

1,1-dimethyl-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 2732032) has the molecular formula C8H12N2S2 and a molecular weight of 200.33 g/mol. Its IUPAC name is 1,1-dimethyl-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-(thiophen-2-ylmethyl)thiourea
PubChem CID2732032
Molecular FormulaC8H12N2S2
Molecular Weight200.33 g/mol
Exact Mass200.04
IUPAC Name1,1-dimethyl-3-(thiophen-2-ylmethyl)thiourea
SMILESCN(C)C(=S)NCc1cccs1
InChIInChI=1S/C8H12N2S2/c1-10(2)8(11)9-6-7-4-3-5-12-7/h3-5H,6H2,1-2H3,(H,9,11)
InChIKeyWGAFDQXTNBKUHP-UHFFFAOYSA-N
XLogP1.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1,1-dimethyl-3-(thiophen-2-ylmethyl)thiourea (CID 2732032) is 1,1-dimethyl-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1,1-dimethyl-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1,1-dimethyl-3-(thiophen-2-ylmethyl)thiourea is CN(C)C(=S)NCc1cccs1.
What is the InChIKey of 1,1-dimethyl-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is WGAFDQXTNBKUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S2/c1-10(2)8(11)9-6-7-4-3-5-12-7/h3-5H,6H2,1-2H3,(H,9,11).
What are the key properties of 1,1-dimethyl-3-(thiophen-2-ylmethyl)thiourea?
1,1-dimethyl-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 200.33 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2732032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).