1-(2,3-dichlorobut-3-en-2-yl)-1-[3-(trifluoromethyl)phenyl]thiourea

C12H11Cl2F3N2S — CID 174291312

IUPAC1-(2,3-dichlorobut-3-en-2-yl)-1-[3-(trifluoromethyl)phenyl]thiourea
SMILESC=C(Cl)C(C)(Cl)N(C(N)=S)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H11Cl2F3N2S/c1-7(13)11(2,14)19(10(18)20)9-5-3-4-8(6-9)12(15,16)17/h3-6H,1H2,2H3,(H2,18,20)
InChIKeyLWRUVNBKXGQEOV-UHFFFAOYSA-N
MW343.20 g/mol
LogP4.46
Rot. Bonds3

About 1-(2,3-dichlorobut-3-en-2-yl)-1-[3-(trifluoromethyl)phenyl]thiourea

1-(2,3-dichlorobut-3-en-2-yl)-1-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 174291312) has the molecular formula C12H11Cl2F3N2S and a molecular weight of 343.20 g/mol. Its IUPAC name is 1-(2,3-dichlorobut-3-en-2-yl)-1-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dichlorobut-3-en-2-yl)-1-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID174291312
Molecular FormulaC12H11Cl2F3N2S
Molecular Weight343.20 g/mol
Exact Mass342.00
IUPAC Name1-(2,3-dichlorobut-3-en-2-yl)-1-[3-(trifluoromethyl)phenyl]thiourea
SMILESC=C(Cl)C(C)(Cl)N(C(N)=S)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H11Cl2F3N2S/c1-7(13)11(2,14)19(10(18)20)9-5-3-4-8(6-9)12(15,16)17/h3-6H,1H2,2H3,(H2,18,20)
InChIKeyLWRUVNBKXGQEOV-UHFFFAOYSA-N
XLogP4.46
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea
CID 131849076
1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethyl)phenyl]thiourea
CID 21480098
1-(pentan-3-ylideneamino)-1-[3-(trifluoromethyl)phenyl]thiourea
CID 134116717
2-N,2-N-bis[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
CID 53437295
2-[methoxy-[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 121454327
ethyl N-carbamoyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 3054397
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine
CID 142084157
3-[N-carbamothioyl-3-(trifluoromethyl)anilino]propanoate
CID 7312525
N-tert-butyl-N-propan-2-yl-3-(trifluoromethyl)aniline
CID 59479747
N-but-2-enyl-2,2,2-trichloro-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54376750
ethyl N-ethyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 66804011
2-[N-methyl-3-(trifluoromethyl)anilino]ethanol
CID 117029243

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorobut-3-en-2-yl)-1-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(2,3-dichlorobut-3-en-2-yl)-1-[3-(trifluoromethyl)phenyl]thiourea (CID 174291312) is 1-(2,3-dichlorobut-3-en-2-yl)-1-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(2,3-dichlorobut-3-en-2-yl)-1-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(2,3-dichlorobut-3-en-2-yl)-1-[3-(trifluoromethyl)phenyl]thiourea is C=C(Cl)C(C)(Cl)N(C(N)=S)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2,3-dichlorobut-3-en-2-yl)-1-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is LWRUVNBKXGQEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2F3N2S/c1-7(13)11(2,14)19(10(18)20)9-5-3-4-8(6-9)12(15,16)17/h3-6H,1H2,2H3,(H2,18,20).
What are the key properties of 1-(2,3-dichlorobut-3-en-2-yl)-1-[3-(trifluoromethyl)phenyl]thiourea?
1-(2,3-dichlorobut-3-en-2-yl)-1-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 343.20 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorobut-3-en-2-yl)-1-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 174291312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).