1-phenyl-3-(thiophen-2-ylmethyl)thiourea

C12H12N2S2 — CID 841821

IUPAC1-phenyl-3-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NCc1cccs1)Nc1ccccc1
InChIInChI=1S/C12H12N2S2/c15-12(13-9-11-7-4-8-16-11)14-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14,15)
InChIKeyKITRGSBRPWAPRI-UHFFFAOYSA-N
MW248.38 g/mol
LogP3.23
Rot. Bonds3

About 1-phenyl-3-(thiophen-2-ylmethyl)thiourea

1-phenyl-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 841821) has the molecular formula C12H12N2S2 and a molecular weight of 248.38 g/mol. Its IUPAC name is 1-phenyl-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-phenyl-3-(thiophen-2-ylmethyl)thiourea
PubChem CID841821
Molecular FormulaC12H12N2S2
Molecular Weight248.38 g/mol
Exact Mass248.04
IUPAC Name1-phenyl-3-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NCc1cccs1)Nc1ccccc1
InChIInChI=1S/C12H12N2S2/c15-12(13-9-11-7-4-8-16-11)14-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14,15)
InChIKeyKITRGSBRPWAPRI-UHFFFAOYSA-N
XLogP3.23
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.38
LogP ≤ 53.23
H-Bond Donors ≤ 52
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-phenyl-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-phenyl-3-(thiophen-2-ylmethyl)thiourea (CID 841821) is 1-phenyl-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-phenyl-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-phenyl-3-(thiophen-2-ylmethyl)thiourea is S=C(NCc1cccs1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is KITRGSBRPWAPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S2/c15-12(13-9-11-7-4-8-16-11)14-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14,15).
What are the key properties of 1-phenyl-3-(thiophen-2-ylmethyl)thiourea?
1-phenyl-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 248.38 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 841821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).