N-[(3-fluorophenyl)methyl]carbamothioyl chloride

C8H7ClFNS — CID 171371509

IUPACN-[(3-fluorophenyl)methyl]carbamothioyl chloride
SMILESFc1cccc(CNC(=S)Cl)c1
InChIInChI=1S/C8H7ClFNS/c9-8(12)11-5-6-2-1-3-7(10)4-6/h1-4H,5H2,(H,11,12)
InChIKeyVGURQRZNZMSZAY-UHFFFAOYSA-N
MW203.67 g/mol
LogP2.44
Rot. Bonds2

About N-[(3-fluorophenyl)methyl]carbamothioyl chloride

N-[(3-fluorophenyl)methyl]carbamothioyl chloride (PubChem CID 171371509) has the molecular formula C8H7ClFNS and a molecular weight of 203.67 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]carbamothioyl chloride.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]carbamothioyl chloride
PubChem CID171371509
Molecular FormulaC8H7ClFNS
Molecular Weight203.67 g/mol
Exact Mass203.00
IUPAC NameN-[(3-fluorophenyl)methyl]carbamothioyl chloride
SMILESFc1cccc(CNC(=S)Cl)c1
InChIInChI=1S/C8H7ClFNS/c9-8(12)11-5-6-2-1-3-7(10)4-6/h1-4H,5H2,(H,11,12)
InChIKeyVGURQRZNZMSZAY-UHFFFAOYSA-N
XLogP2.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.67
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 115579624
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1-carbamothioyl-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide
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2-[(3-fluorophenyl)methylcarbamoylamino]acetic acid
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CID 20929906
4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 43529773
6-chloro-N-[(3-fluorophenyl)methyl]pyridine-3-carboxamide
CID 24903422
1-(3-fluorophenyl)-N-methylmethanamine;methane
CID 144941396
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CID 10866749
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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]carbamothioyl chloride?
The IUPAC name of N-[(3-fluorophenyl)methyl]carbamothioyl chloride (CID 171371509) is N-[(3-fluorophenyl)methyl]carbamothioyl chloride.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]carbamothioyl chloride?
The canonical SMILES for N-[(3-fluorophenyl)methyl]carbamothioyl chloride is Fc1cccc(CNC(=S)Cl)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]carbamothioyl chloride?
The InChIKey is VGURQRZNZMSZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFNS/c9-8(12)11-5-6-2-1-3-7(10)4-6/h1-4H,5H2,(H,11,12).
What are the key properties of N-[(3-fluorophenyl)methyl]carbamothioyl chloride?
N-[(3-fluorophenyl)methyl]carbamothioyl chloride has a molecular weight of 203.67 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]carbamothioyl chloride is sourced from PubChem (CID 171371509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).