potassium N-(3-imidazol-1-ylpropyl)carbamodithioate

C7H10KN3S2 — CID 57326228

IUPACpotassium N-(3-imidazol-1-ylpropyl)carbamodithioate
SMILESS=C([S-])NCCCn1ccnc1.[K+]
InChIInChI=1S/C7H11N3S2.K/c11-7(12)9-2-1-4-10-5-3-8-6-10;/h3,5-6H,1-2,4H2,(H2,9,11,12);/q;+1/p-1
InChIKeyPQWQFUWCRPRVAB-UHFFFAOYSA-M
MW239.41 g/mol
LogP-2.30
Rot. Bonds4

About potassium N-(3-imidazol-1-ylpropyl)carbamodithioate

potassium N-(3-imidazol-1-ylpropyl)carbamodithioate (PubChem CID 57326228) has the molecular formula C7H10KN3S2 and a molecular weight of 239.41 g/mol. Its IUPAC name is potassium N-(3-imidazol-1-ylpropyl)carbamodithioate.

Molecular Properties

Compound Namepotassium N-(3-imidazol-1-ylpropyl)carbamodithioate
PubChem CID57326228
Molecular FormulaC7H10KN3S2
Molecular Weight239.41 g/mol
Exact Mass239.00
IUPAC Namepotassium N-(3-imidazol-1-ylpropyl)carbamodithioate
SMILESS=C([S-])NCCCn1ccnc1.[K+]
InChIInChI=1S/C7H11N3S2.K/c11-7(12)9-2-1-4-10-5-3-8-6-10;/h3,5-6H,1-2,4H2,(H2,9,11,12);/q;+1/p-1
InChIKeyPQWQFUWCRPRVAB-UHFFFAOYSA-M
XLogP-2.30
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 5-2.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-imidazol-1-ylpropyl)-3-propylthiourea
CID 17374308
3-imidazol-1-ylpropylurea
CID 22179621
N-butyl-N'-(3-imidazol-1-ylpropyl)oxamide
CID 565508
1-(3-imidazol-1-ylpropyl)-3-(2-phenylethyl)thiourea
CID 4832222
(2S)-2-amino-N-(3-imidazol-1-ylpropyl)-3-methylpentanethioamide
CID 87554180
N-(3-imidazol-1-ylpropyl)thiophene-2-carbothioamide
CID 24994520
1-(3,5-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 4506024
4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653
1-(3-imidazol-1-ylpropyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 40519952
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride
CID 146083026
4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate
CID 7009162

Frequently Asked Questions

What is the IUPAC name of potassium N-(3-imidazol-1-ylpropyl)carbamodithioate?
The IUPAC name of potassium N-(3-imidazol-1-ylpropyl)carbamodithioate (CID 57326228) is potassium N-(3-imidazol-1-ylpropyl)carbamodithioate.
What is the SMILES notation for potassium N-(3-imidazol-1-ylpropyl)carbamodithioate?
The canonical SMILES for potassium N-(3-imidazol-1-ylpropyl)carbamodithioate is S=C([S-])NCCCn1ccnc1.[K+].
What is the InChIKey of potassium N-(3-imidazol-1-ylpropyl)carbamodithioate?
The InChIKey is PQWQFUWCRPRVAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H11N3S2.K/c11-7(12)9-2-1-4-10-5-3-8-6-10;/h3,5-6H,1-2,4H2,(H2,9,11,12);/q;+1/p-1.
What are the key properties of potassium N-(3-imidazol-1-ylpropyl)carbamodithioate?
potassium N-(3-imidazol-1-ylpropyl)carbamodithioate has a molecular weight of 239.41 g/mol, XLogP of -2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-(3-imidazol-1-ylpropyl)carbamodithioate is sourced from PubChem (CID 57326228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).