1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethoxy)phenyl]thiourea

C12H12ClF3N2OS — CID 21480066

IUPAC1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethoxy)phenyl]thiourea
SMILESC/C=C(\Cl)CN(C(N)=S)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H12ClF3N2OS/c1-2-8(13)7-18(11(17)20)9-4-3-5-10(6-9)19-12(14,15)16/h2-6H,7H2,1H3,(H2,17,20)/b8-2-
InChIKeyFSMNZKZQOVFILA-WAPJZHGLSA-N
MW324.76 g/mol
LogP3.78
Rot. Bonds4

About 1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethoxy)phenyl]thiourea

1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethoxy)phenyl]thiourea (PubChem CID 21480066) has the molecular formula C12H12ClF3N2OS and a molecular weight of 324.76 g/mol. Its IUPAC name is 1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethoxy)phenyl]thiourea
PubChem CID21480066
Molecular FormulaC12H12ClF3N2OS
Molecular Weight324.76 g/mol
Exact Mass324.03
IUPAC Name1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethoxy)phenyl]thiourea
SMILESC/C=C(\Cl)CN(C(N)=S)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H12ClF3N2OS/c1-2-8(13)7-18(11(17)20)9-4-3-5-10(6-9)19-12(14,15)16/h2-6H,7H2,1H3,(H2,17,20)/b8-2-
InChIKeyFSMNZKZQOVFILA-WAPJZHGLSA-N
XLogP3.78
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[N-(2-aminoacetyl)-3-(trifluoromethoxy)anilino]acetate
CID 19001931
1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 123341497
N-(ethoxymethyl)-2-methylsulfinyl-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 54449322
N-butan-2-yl-N-methyl-3-(trifluoromethoxy)aniline
CID 142120917
N-butyl-3,3-dimethyl-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 18736042
2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 10597974
N-pentan-3-yl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 142120433
4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid
CID 119135300
3-[N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethoxy)anilino]-1,1,1-trifluoropropan-2-one
CID 59921704
3-[3-(trifluoromethoxy)phenyl]propanoyl chloride
CID 22011082
ethane;3-(trifluoromethoxy)phenol
CID 143201974
[[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168534153

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethoxy)phenyl]thiourea (CID 21480066) is 1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethoxy)phenyl]thiourea is C/C=C(\Cl)CN(C(N)=S)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is FSMNZKZQOVFILA-WAPJZHGLSA-N. The full InChI is InChI=1S/C12H12ClF3N2OS/c1-2-8(13)7-18(11(17)20)9-4-3-5-10(6-9)19-12(14,15)16/h2-6H,7H2,1H3,(H2,17,20)/b8-2-.
What are the key properties of 1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethoxy)phenyl]thiourea?
1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 324.76 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 21480066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).