1-(2-chlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea

C9H9ClF3N3S — CID 134100877

IUPAC1-(2-chlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea
SMILESFC(F)(F)CNNC(=S)Nc1ccccc1Cl
InChIInChI=1S/C9H9ClF3N3S/c10-6-3-1-2-4-7(6)15-8(17)16-14-5-9(11,12)13/h1-4,14H,5H2,(H2,15,16,17)
InChIKeyMEAVMQRBACGUJW-UHFFFAOYSA-N
MW283.71 g/mol
LogP2.69
Rot. Bonds3

About 1-(2-chlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea

1-(2-chlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea (PubChem CID 134100877) has the molecular formula C9H9ClF3N3S and a molecular weight of 283.71 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea
PubChem CID134100877
Molecular FormulaC9H9ClF3N3S
Molecular Weight283.71 g/mol
Exact Mass283.02
IUPAC Name1-(2-chlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea
SMILESFC(F)(F)CNNC(=S)Nc1ccccc1Cl
InChIInChI=1S/C9H9ClF3N3S/c10-6-3-1-2-4-7(6)15-8(17)16-14-5-9(11,12)13/h1-4,14H,5H2,(H2,15,16,17)
InChIKeyMEAVMQRBACGUJW-UHFFFAOYSA-N
XLogP2.69
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.69
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-(2,6-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea
CID 134094286
1-(2,5-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea
CID 134093668
1-(2-chlorophenyl)-3-[2-(hydroxymethyl)phenyl]thiourea
CID 23737685
1-(2-chlorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364910
2-[(2-chlorophenyl)carbamothioylamino]benzenethiolate
CID 6932852
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
CID 9036328
1-(2-chlorophenyl)-3-cyanothiourea
CID 11769784
N-[(2-chlorophenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 732169
2-chloro-N-(4,4,4-trifluorobutyl)aniline
CID 115513479
1-(2-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 2444446
1-(2,3-dichlorophenyl)-3-(2-fluorophenyl)thiourea
CID 4841872
1-(2-chlorophenyl)-3-[(2,4-dichlorobenzoyl)amino]thiourea
CID 13329340

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea (CID 134100877) is 1-(2-chlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea is FC(F)(F)CNNC(=S)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea?
The InChIKey is MEAVMQRBACGUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N3S/c10-6-3-1-2-4-7(6)15-8(17)16-14-5-9(11,12)13/h1-4,14H,5H2,(H2,15,16,17).
What are the key properties of 1-(2-chlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea?
1-(2-chlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea has a molecular weight of 283.71 g/mol, XLogP of 2.69, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea is sourced from PubChem (CID 134100877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).