1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide

C9H9ClF3IN2S — CID 87582100

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide
SMILESCNC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1.I
InChIInChI=1S/C9H8ClF3N2S.HI/c1-14-8(16)15-5-2-3-7(10)6(4-5)9(11,12)13;/h2-4H,1H3,(H2,14,15,16);1H
InChIKeySMWBLNKCRMWNNU-UHFFFAOYSA-N
MW396.60 g/mol
LogP3.89
Rot. Bonds1

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide (PubChem CID 87582100) has the molecular formula C9H9ClF3IN2S and a molecular weight of 396.60 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide
PubChem CID87582100
Molecular FormulaC9H9ClF3IN2S
Molecular Weight396.60 g/mol
Exact Mass395.92
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide
SMILESCNC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1.I
InChIInChI=1S/C9H8ClF3N2S.HI/c1-14-8(16)15-5-2-3-7(10)6(4-5)9(11,12)13;/h2-4H,1H3,(H2,14,15,16);1H
InChIKeySMWBLNKCRMWNNU-UHFFFAOYSA-N
XLogP3.89
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346
1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 100582048
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea
CID 116509070
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea
CID 100601519
1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 19676638
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-2-(methylamino)propanamide
CID 62834505
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
CID 43132915
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 100660449
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670154
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100642846
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-methylphenyl)propyl]thiourea
CID 100745002

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide (CID 87582100) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide is CNC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1.I.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide?
The InChIKey is SMWBLNKCRMWNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N2S.HI/c1-14-8(16)15-5-2-3-7(10)6(4-5)9(11,12)13;/h2-4H,1H3,(H2,14,15,16);1H.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide has a molecular weight of 396.60 g/mol, XLogP of 3.89, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide is sourced from PubChem (CID 87582100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).