1-[(3,4-dichlorophenyl)methyl]-3-(2,2,2-trifluoroethyl)thiourea

C10H9Cl2F3N2S — CID 14801046

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-(2,2,2-trifluoroethyl)thiourea
SMILESFC(F)(F)CNC(=S)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H9Cl2F3N2S/c11-7-2-1-6(3-8(7)12)4-16-9(18)17-5-10(13,14)15/h1-3H,4-5H2,(H2,16,17,18)
InChIKeyHHAOPNVMSAFYBI-UHFFFAOYSA-N
MW317.16 g/mol
LogP3.52
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)methyl]-3-(2,2,2-trifluoroethyl)thiourea

1-[(3,4-dichlorophenyl)methyl]-3-(2,2,2-trifluoroethyl)thiourea (PubChem CID 14801046) has the molecular formula C10H9Cl2F3N2S and a molecular weight of 317.16 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-(2,2,2-trifluoroethyl)thiourea
PubChem CID14801046
Molecular FormulaC10H9Cl2F3N2S
Molecular Weight317.16 g/mol
Exact Mass315.98
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-(2,2,2-trifluoroethyl)thiourea
SMILESFC(F)(F)CNC(=S)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H9Cl2F3N2S/c11-7-2-1-6(3-8(7)12)4-16-9(18)17-5-10(13,14)15/h1-3H,4-5H2,(H2,16,17,18)
InChIKeyHHAOPNVMSAFYBI-UHFFFAOYSA-N
XLogP3.52
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.16
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[(3,4-dichlorophenyl)methyl]-3-(2,2,2-trifluoroethyl)thiourea?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(2,2,2-trifluoroethyl)thiourea (CID 14801046) is 1-[(3,4-dichlorophenyl)methyl]-3-(2,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-(2,2,2-trifluoroethyl)thiourea?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-(2,2,2-trifluoroethyl)thiourea is FC(F)(F)CNC(=S)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-(2,2,2-trifluoroethyl)thiourea?
The InChIKey is HHAOPNVMSAFYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2F3N2S/c11-7-2-1-6(3-8(7)12)4-16-9(18)17-5-10(13,14)15/h1-3H,4-5H2,(H2,16,17,18).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-(2,2,2-trifluoroethyl)thiourea?
1-[(3,4-dichlorophenyl)methyl]-3-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 317.16 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 14801046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).