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

C12H12ClF3N2S — CID 21480098

IUPAC1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethyl)phenyl]thiourea
SMILESC/C=C(\Cl)CN(C(N)=S)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12ClF3N2S/c1-2-9(13)7-18(11(17)19)10-5-3-4-8(6-10)12(14,15)16/h2-6H,7H2,1H3,(H2,17,19)/b9-2-
InChIKeyRZYUPBPBGJSAAO-MBXJOHMKSA-N
MW308.76 g/mol
LogP3.90
Rot. Bonds3

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

1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 21480098) has the molecular formula C12H12ClF3N2S and a molecular weight of 308.76 g/mol. Its IUPAC name is 1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID21480098
Molecular FormulaC12H12ClF3N2S
Molecular Weight308.76 g/mol
Exact Mass308.04
IUPAC Name1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethyl)phenyl]thiourea
SMILESC/C=C(\Cl)CN(C(N)=S)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12ClF3N2S/c1-2-9(13)7-18(11(17)19)10-5-3-4-8(6-10)12(14,15)16/h2-6H,7H2,1H3,(H2,17,19)/b9-2-
InChIKeyRZYUPBPBGJSAAO-MBXJOHMKSA-N
XLogP3.90
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethoxy)phenyl]thiourea
CID 21480066
1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea
CID 131849076
3-[N-carbamothioyl-3-(trifluoromethyl)anilino]propanoate
CID 7312525
1-(2,3-dichlorobut-3-en-2-yl)-1-[3-(trifluoromethyl)phenyl]thiourea
CID 174291312
N-but-2-enyl-2,2,2-trichloro-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54376750
1-(pentan-3-ylideneamino)-1-[3-(trifluoromethyl)phenyl]thiourea
CID 134116717
1-but-2-enyl-3-phenyl-1-[3-(trifluoromethyl)phenyl]thiourea
CID 54473079
[N-(dimethylcarbamoyl)-3-(trifluoromethyl)anilino]methyl acetate
CID 21499904
ethyl N-ethyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 66804011
N-(4-acetylphenyl)-2-[N-acetyl-3-(trifluoromethyl)anilino]acetamide
CID 113175214
N-but-2-enyl-2-chloro-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54049845
2-[N-acetyl-3-(trifluoromethyl)anilino]-N-(2,6-difluorophenyl)acetamide
CID 113175232

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethyl)phenyl]thiourea (CID 21480098) is 1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethyl)phenyl]thiourea is C/C=C(\Cl)CN(C(N)=S)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is RZYUPBPBGJSAAO-MBXJOHMKSA-N. The full InChI is InChI=1S/C12H12ClF3N2S/c1-2-9(13)7-18(11(17)19)10-5-3-4-8(6-10)12(14,15)16/h2-6H,7H2,1H3,(H2,17,19)/b9-2-.
What are the key properties of 1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethyl)phenyl]thiourea?
1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 308.76 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 21480098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).