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

C12H10Cl2N2S2 — CID 2730105

IUPAC1-(3,5-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NCc1cccs1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H10Cl2N2S2/c13-8-4-9(14)6-10(5-8)16-12(17)15-7-11-2-1-3-18-11/h1-6H,7H2,(H2,15,16,17)
InChIKeyXMNMKWJRKWXYQW-UHFFFAOYSA-N
MW317.27 g/mol
LogP4.54
Rot. Bonds3

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

1-(3,5-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 2730105) has the molecular formula C12H10Cl2N2S2 and a molecular weight of 317.27 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
PubChem CID2730105
Molecular FormulaC12H10Cl2N2S2
Molecular Weight317.27 g/mol
Exact Mass315.97
IUPAC Name1-(3,5-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NCc1cccs1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H10Cl2N2S2/c13-8-4-9(14)6-10(5-8)16-12(17)15-7-11-2-1-3-18-11/h1-6H,7H2,(H2,15,16,17)
InChIKeyXMNMKWJRKWXYQW-UHFFFAOYSA-N
XLogP4.54
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 54.54
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-(3,5-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea (CID 2730105) is 1-(3,5-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea is S=C(NCc1cccs1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is XMNMKWJRKWXYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2S2/c13-8-4-9(14)6-10(5-8)16-12(17)15-7-11-2-1-3-18-11/h1-6H,7H2,(H2,15,16,17).
What are the key properties of 1-(3,5-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea?
1-(3,5-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 317.27 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2730105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).