azanium N-(3-chlorophenyl)carbamodithioate

C7H9ClN2S2 — CID 14386032

IUPACazanium N-(3-chlorophenyl)carbamodithioate
SMILESS=C([S-])Nc1cccc(Cl)c1.[NH4+]
InChIInChI=1S/C7H6ClNS2.H3N/c8-5-2-1-3-6(4-5)9-7(10)11;/h1-4H,(H2,9,10,11);1H3
InChIKeyIICWRRFDJNZTPU-UHFFFAOYSA-N
MW220.75 g/mol
LogP2.96
Rot. Bonds1

About azanium N-(3-chlorophenyl)carbamodithioate

azanium N-(3-chlorophenyl)carbamodithioate (PubChem CID 14386032) has the molecular formula C7H9ClN2S2 and a molecular weight of 220.75 g/mol. Its IUPAC name is azanium N-(3-chlorophenyl)carbamodithioate.

Molecular Properties

Compound Nameazanium N-(3-chlorophenyl)carbamodithioate
PubChem CID14386032
Molecular FormulaC7H9ClN2S2
Molecular Weight220.75 g/mol
Exact Mass219.99
IUPAC Nameazanium N-(3-chlorophenyl)carbamodithioate
SMILESS=C([S-])Nc1cccc(Cl)c1.[NH4+]
InChIInChI=1S/C7H6ClNS2.H3N/c8-5-2-1-3-6(4-5)9-7(10)11;/h1-4H,(H2,9,10,11);1H3
InChIKeyIICWRRFDJNZTPU-UHFFFAOYSA-N
XLogP2.96
TPSA48.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.75
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)carbamodithioate;triethylazanium
CID 10979641
(3-chlorophenyl)thiourea
CID 2734794
1-carbamothioyl-3-(3-chlorophenyl)thiourea
CID 12932383
3-(3-chlorophenyl)-1,1-dimethylthiourea
CID 3667583
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 5017952
N-(3-chlorophenyl)-N'-(3,5-dichlorophenyl)oxamide
CID 108516544
1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea
CID 102342442
N-(3-chlorophenyl)-2,4-dihydroxybenzenecarbothioamide
CID 135496307
1-(3-chloroanilino)-3-phenylthiourea
CID 57269014
methyl N-(3-chlorophenyl)carbamate
CID 16529
N-(3-chlorophenyl)acetamide;N-phenylacetamide
CID 160915382

Frequently Asked Questions

What is the IUPAC name of azanium N-(3-chlorophenyl)carbamodithioate?
The IUPAC name of azanium N-(3-chlorophenyl)carbamodithioate (CID 14386032) is azanium N-(3-chlorophenyl)carbamodithioate.
What is the SMILES notation for azanium N-(3-chlorophenyl)carbamodithioate?
The canonical SMILES for azanium N-(3-chlorophenyl)carbamodithioate is S=C([S-])Nc1cccc(Cl)c1.[NH4+].
What is the InChIKey of azanium N-(3-chlorophenyl)carbamodithioate?
The InChIKey is IICWRRFDJNZTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNS2.H3N/c8-5-2-1-3-6(4-5)9-7(10)11;/h1-4H,(H2,9,10,11);1H3.
What are the key properties of azanium N-(3-chlorophenyl)carbamodithioate?
azanium N-(3-chlorophenyl)carbamodithioate has a molecular weight of 220.75 g/mol, XLogP of 2.96, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium N-(3-chlorophenyl)carbamodithioate is sourced from PubChem (CID 14386032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).