1-(2,5-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea

C9H8Cl2F3N3S — CID 134093668

IUPAC1-(2,5-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea
SMILESFC(F)(F)CNNC(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C9H8Cl2F3N3S/c10-5-1-2-6(11)7(3-5)16-8(18)17-15-4-9(12,13)14/h1-3,15H,4H2,(H2,16,17,18)
InChIKeyGQLSGPKDNZYZDZ-UHFFFAOYSA-N
MW318.15 g/mol
LogP3.35
Rot. Bonds3

About 1-(2,5-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea

1-(2,5-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea (PubChem CID 134093668) has the molecular formula C9H8Cl2F3N3S and a molecular weight of 318.15 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea
PubChem CID134093668
Molecular FormulaC9H8Cl2F3N3S
Molecular Weight318.15 g/mol
Exact Mass316.98
IUPAC Name1-(2,5-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea
SMILESFC(F)(F)CNNC(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C9H8Cl2F3N3S/c10-5-1-2-6(11)7(3-5)16-8(18)17-15-4-9(12,13)14/h1-3,15H,4H2,(H2,16,17,18)
InChIKeyGQLSGPKDNZYZDZ-UHFFFAOYSA-N
XLogP3.35
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea
CID 134100877
1-anilino-3-(2,5-dichlorophenyl)thiourea
CID 2731378
1-[(2-cyanoacetyl)amino]-3-(2,5-dichlorophenyl)thiourea
CID 146579570
1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea
CID 53365117
1-(2,5-dichlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 17371965
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-(2,5-dichlorophenyl)thiourea
CID 6270607
1-(2,5-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)urea
CID 112700262
1-(2,5-dichlorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678219
1-amino-3-(2,5-dichlorophenyl)-1-(2,2,2-trifluoroethyl)urea
CID 134109501
1-(2,5-dichlorophenyl)-3-heptylthiourea
CID 19650844
1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
CID 22752085
1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17263553

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea (CID 134093668) is 1-(2,5-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea is FC(F)(F)CNNC(=S)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea?
The InChIKey is GQLSGPKDNZYZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2F3N3S/c10-5-1-2-6(11)7(3-5)16-8(18)17-15-4-9(12,13)14/h1-3,15H,4H2,(H2,16,17,18).
What are the key properties of 1-(2,5-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea?
1-(2,5-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea has a molecular weight of 318.15 g/mol, XLogP of 3.35, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea is sourced from PubChem (CID 134093668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).