1-benzyl-3-methyl-1-(thiophen-2-ylmethyl)thiourea

C14H16N2S2 — CID 2726733

IUPAC1-benzyl-3-methyl-1-(thiophen-2-ylmethyl)thiourea
SMILESCNC(=S)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C14H16N2S2/c1-15-14(17)16(11-13-8-5-9-18-13)10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,15,17)
InChIKeyMWVDVWFGWXMLFZ-UHFFFAOYSA-N
MW276.43 g/mol
LogP3.25
Rot. Bonds4

About 1-benzyl-3-methyl-1-(thiophen-2-ylmethyl)thiourea

1-benzyl-3-methyl-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 2726733) has the molecular formula C14H16N2S2 and a molecular weight of 276.43 g/mol. Its IUPAC name is 1-benzyl-3-methyl-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-methyl-1-(thiophen-2-ylmethyl)thiourea
PubChem CID2726733
Molecular FormulaC14H16N2S2
Molecular Weight276.43 g/mol
Exact Mass276.08
IUPAC Name1-benzyl-3-methyl-1-(thiophen-2-ylmethyl)thiourea
SMILESCNC(=S)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C14H16N2S2/c1-15-14(17)16(11-13-8-5-9-18-13)10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,15,17)
InChIKeyMWVDVWFGWXMLFZ-UHFFFAOYSA-N
XLogP3.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 53.25
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-benzyl-3-methyl-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-benzyl-3-methyl-1-(thiophen-2-ylmethyl)thiourea (CID 2726733) is 1-benzyl-3-methyl-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-methyl-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-benzyl-3-methyl-1-(thiophen-2-ylmethyl)thiourea is CNC(=S)N(Cc1ccccc1)Cc1cccs1.
What is the InChIKey of 1-benzyl-3-methyl-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is MWVDVWFGWXMLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S2/c1-15-14(17)16(11-13-8-5-9-18-13)10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,15,17).
What are the key properties of 1-benzyl-3-methyl-1-(thiophen-2-ylmethyl)thiourea?
1-benzyl-3-methyl-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 276.43 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2726733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).