2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide

C12H14ClF3N2S — CID 115519923

IUPAC2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCCCC(F)(F)F)cc1Cl
InChIInChI=1S/C12H14ClF3N2S/c13-10-7-8(3-4-9(10)11(17)19)18-6-2-1-5-12(14,15)16/h3-4,7,18H,1-2,5-6H2,(H2,17,19)
InChIKeyVDPWRGGZXJXDIS-UHFFFAOYSA-N
MW310.77 g/mol
LogP4.12
Rot. Bonds6

About 2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide

2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide (PubChem CID 115519923) has the molecular formula C12H14ClF3N2S and a molecular weight of 310.77 g/mol. Its IUPAC name is 2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide
PubChem CID115519923
Molecular FormulaC12H14ClF3N2S
Molecular Weight310.77 g/mol
Exact Mass310.05
IUPAC Name2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCCCC(F)(F)F)cc1Cl
InChIInChI=1S/C12H14ClF3N2S/c13-10-7-8(3-4-9(10)11(17)19)18-6-2-1-5-12(14,15)16/h3-4,7,18H,1-2,5-6H2,(H2,17,19)
InChIKeyVDPWRGGZXJXDIS-UHFFFAOYSA-N
XLogP4.12
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide
CID 63226817
2-chloro-4-[3-(diethylamino)propylamino]benzenecarbothioamide
CID 62949281
2-(4-carbamothioyl-3-chloroanilino)ethylurea
CID 83121142
2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide
CID 62947787
2-chloro-4-(2-methylpropylamino)benzenecarbothioamide
CID 62948609
3-(4-carbamothioyl-3-chloroanilino)-N,N-dimethylpropanamide
CID 55153574
2-[2-(4-carbamothioyl-3-chloroanilino)ethoxy]acetamide
CID 106237332
2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide
CID 62947444
4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320786
2-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515849
4-(4-carbamoyl-3-chloroanilino)butanoic acid
CID 62945162
2-amino-5-(5,5,5-trifluoropentylamino)benzoic acid
CID 115521860

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide (CID 115519923) is 2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide is NC(=S)c1ccc(NCCCCC(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide?
The InChIKey is VDPWRGGZXJXDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2S/c13-10-7-8(3-4-9(10)11(17)19)18-6-2-1-5-12(14,15)16/h3-4,7,18H,1-2,5-6H2,(H2,17,19).
What are the key properties of 2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide?
2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide has a molecular weight of 310.77 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide is sourced from PubChem (CID 115519923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).