potassium N-(4-bromophenyl)carbamodithioate

C7H5BrKNS2 — CID 177254084

IUPACpotassium N-(4-bromophenyl)carbamodithioate
SMILESS=C([S-])Nc1ccc(Br)cc1.[K+]
InChIInChI=1S/C7H6BrNS2.K/c8-5-1-3-6(4-2-5)9-7(10)11;/h1-4H,(H2,9,10,11);/q;+1/p-1
InChIKeyPBQOXQRZDQHOGZ-UHFFFAOYSA-M
MW286.26 g/mol
LogP-0.30
Rot. Bonds1

About potassium N-(4-bromophenyl)carbamodithioate

potassium N-(4-bromophenyl)carbamodithioate (PubChem CID 177254084) has the molecular formula C7H5BrKNS2 and a molecular weight of 286.26 g/mol. Its IUPAC name is potassium N-(4-bromophenyl)carbamodithioate.

Molecular Properties

Compound Namepotassium N-(4-bromophenyl)carbamodithioate
PubChem CID177254084
Molecular FormulaC7H5BrKNS2
Molecular Weight286.26 g/mol
Exact Mass284.87
IUPAC Namepotassium N-(4-bromophenyl)carbamodithioate
SMILESS=C([S-])Nc1ccc(Br)cc1.[K+]
InChIInChI=1S/C7H6BrNS2.K/c8-5-1-3-6(4-2-5)9-7(10)11;/h1-4H,(H2,9,10,11);/q;+1/p-1
InChIKeyPBQOXQRZDQHOGZ-UHFFFAOYSA-M
XLogP-0.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
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

1-amino-3-(4-bromophenyl)thiourea
CID 2735617
1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
CID 18982691
[4-(4-bromophenoxy)phenyl]thiourea
CID 99938022
(4-bromophenyl)urea
CID 16074
3-bromo-N-(4-bromophenyl)benzenecarbothioamide
CID 3001424
1-(4-bromophenyl)-3-propylthiourea
CID 2244101
2-anilino-N-(4-bromophenyl)-2-sulfanylideneacetamide
CID 717412
1-(4-bromophenyl)-3-pyridin-4-ylurea
CID 677050
1-(4-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 3652631
1-(4-bromophenyl)-3-(4-phenyldiazenylphenyl)thiourea
CID 5048508
1-amino-3-(4-bromophenyl)-1-(2-hydroxyethyl)thiourea
CID 86133325
methyl N-[(4-bromophenyl)carbamothioylamino]carbamate
CID 971874

Frequently Asked Questions

What is the IUPAC name of potassium N-(4-bromophenyl)carbamodithioate?
The IUPAC name of potassium N-(4-bromophenyl)carbamodithioate (CID 177254084) is potassium N-(4-bromophenyl)carbamodithioate.
What is the SMILES notation for potassium N-(4-bromophenyl)carbamodithioate?
The canonical SMILES for potassium N-(4-bromophenyl)carbamodithioate is S=C([S-])Nc1ccc(Br)cc1.[K+].
What is the InChIKey of potassium N-(4-bromophenyl)carbamodithioate?
The InChIKey is PBQOXQRZDQHOGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6BrNS2.K/c8-5-1-3-6(4-2-5)9-7(10)11;/h1-4H,(H2,9,10,11);/q;+1/p-1.
What are the key properties of potassium N-(4-bromophenyl)carbamodithioate?
potassium N-(4-bromophenyl)carbamodithioate has a molecular weight of 286.26 g/mol, XLogP of -0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-(4-bromophenyl)carbamodithioate is sourced from PubChem (CID 177254084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).