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

C12H11ClN2S2 — CID 892696

IUPAC1-(2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NCc1cccs1)Nc1ccccc1Cl
InChIInChI=1S/C12H11ClN2S2/c13-10-5-1-2-6-11(10)15-12(16)14-8-9-4-3-7-17-9/h1-7H,8H2,(H2,14,15,16)
InChIKeyXHQCHKXLTVHDAN-UHFFFAOYSA-N
MW282.82 g/mol
LogP3.89
Rot. Bonds3

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

1-(2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 892696) has the molecular formula C12H11ClN2S2 and a molecular weight of 282.82 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
PubChem CID892696
Molecular FormulaC12H11ClN2S2
Molecular Weight282.82 g/mol
Exact Mass282.01
IUPAC Name1-(2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NCc1cccs1)Nc1ccccc1Cl
InChIInChI=1S/C12H11ClN2S2/c13-10-5-1-2-6-11(10)15-12(16)14-8-9-4-3-7-17-9/h1-7H,8H2,(H2,14,15,16)
InChIKeyXHQCHKXLTVHDAN-UHFFFAOYSA-N
XLogP3.89
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.82
LogP ≤ 53.89
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-(2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea (CID 892696) is 1-(2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea is S=C(NCc1cccs1)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is XHQCHKXLTVHDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2S2/c13-10-5-1-2-6-11(10)15-12(16)14-8-9-4-3-7-17-9/h1-7H,8H2,(H2,14,15,16).
What are the key properties of 1-(2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea?
1-(2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 282.82 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 892696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).