3-chloro-4-fluorobenzenecarbothioamide

C7H5ClFNS — CID 2779521

IUPAC3-chloro-4-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(F)c(Cl)c1
InChIInChI=1S/C7H5ClFNS/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H2,10,11)
InChIKeyRSGPCKCTKDCMRR-UHFFFAOYSA-N
MW189.64 g/mol
LogP2.11
Rot. Bonds1

About 3-chloro-4-fluorobenzenecarbothioamide

3-chloro-4-fluorobenzenecarbothioamide (PubChem CID 2779521) has the molecular formula C7H5ClFNS and a molecular weight of 189.64 g/mol. Its IUPAC name is 3-chloro-4-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-fluorobenzenecarbothioamide
PubChem CID2779521
Molecular FormulaC7H5ClFNS
Molecular Weight189.64 g/mol
Exact Mass188.98
IUPAC Name3-chloro-4-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(F)c(Cl)c1
InChIInChI=1S/C7H5ClFNS/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H2,10,11)
InChIKeyRSGPCKCTKDCMRR-UHFFFAOYSA-N
XLogP2.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 52.11
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

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4-Chlorothiobenzamide
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3-Fluorothiobenzamide
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2,6-Dichloro-4-(trifluoromethyl)benzene-1-carbothioamide
CID 2736877
2,4-Difluorobenzene-1-carbothioamide
CID 2781868
3-Chloro-5-fluorobenzylamine
CID 457616
2-Chloro-6-fluorobenzylamine
CID 84833
2-Chloro-4-fluorobenzylamine
CID 139909
2-Chlorothiobenzamide
CID 2734824

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluorobenzenecarbothioamide?
The IUPAC name of 3-chloro-4-fluorobenzenecarbothioamide (CID 2779521) is 3-chloro-4-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-fluorobenzenecarbothioamide?
The canonical SMILES for 3-chloro-4-fluorobenzenecarbothioamide is NC(=S)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluorobenzenecarbothioamide?
The InChIKey is RSGPCKCTKDCMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClFNS/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H2,10,11).
What are the key properties of 3-chloro-4-fluorobenzenecarbothioamide?
3-chloro-4-fluorobenzenecarbothioamide has a molecular weight of 189.64 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluorobenzenecarbothioamide is sourced from PubChem (CID 2779521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).