3-imidazol-1-ylpropan-1-amine;3-imidazol-1-ylpropylcarbamodithioic acid

C13H22N6S2 — CID 118705655

IUPAC3-imidazol-1-ylpropan-1-amine;3-imidazol-1-ylpropylcarbamodithioic acid
SMILESNCCCn1ccnc1.S=C(S)NCCCn1ccnc1
InChIInChI=1S/C7H11N3S2.C6H11N3/c11-7(12)9-2-1-4-10-5-3-8-6-10;7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4H2,(H2,9,11,12);3,5-6H,1-2,4,7H2
InChIKeyRRZFGRRUEJHHRW-UHFFFAOYSA-N
MW326.50 g/mol
LogP1.31
Rot. Bonds7

About 3-imidazol-1-ylpropan-1-amine;3-imidazol-1-ylpropylcarbamodithioic acid

3-imidazol-1-ylpropan-1-amine;3-imidazol-1-ylpropylcarbamodithioic acid (PubChem CID 118705655) has the molecular formula C13H22N6S2 and a molecular weight of 326.50 g/mol. Its IUPAC name is 3-imidazol-1-ylpropan-1-amine;3-imidazol-1-ylpropylcarbamodithioic acid.

Molecular Properties

Compound Name3-imidazol-1-ylpropan-1-amine;3-imidazol-1-ylpropylcarbamodithioic acid
PubChem CID118705655
Molecular FormulaC13H22N6S2
Molecular Weight326.50 g/mol
Exact Mass326.13
IUPAC Name3-imidazol-1-ylpropan-1-amine;3-imidazol-1-ylpropylcarbamodithioic acid
SMILESNCCCn1ccnc1.S=C(S)NCCCn1ccnc1
InChIInChI=1S/C7H11N3S2.C6H11N3/c11-7(12)9-2-1-4-10-5-3-8-6-10;7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4H2,(H2,9,11,12);3,5-6H,1-2,4,7H2
InChIKeyRRZFGRRUEJHHRW-UHFFFAOYSA-N
XLogP1.31
TPSA73.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.50
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-(1H-Imidazol-1-yl)propyl)-3-methylthiourea
CID 3692902
1-cyclohexyl-3-[3-(1H-imidazol-1-yl)propyl]thiourea
CID 2918257
4-hydroxy-3-(3-imidazol-1-ylpropyl)-1H-imidazole-2-thione
CID 91415254
1-(3-(1H-imidazol-1-yl)propyl)-3-tert-butylthiourea
CID 6539180
Thiourea, N-[3-(1H-imidazol-1-yl)propyl]-N'-(1-methylethyl)-
CID 6539181
1-(3-(1H-imidazol-1-yl)propyl)-3-butylthiourea
CID 5167601
3-Imidazol-1-ylpropylcarbamodithioic acid
CID 3246650
potassium N-(3-imidazol-1-ylpropyl)carbamodithioate
CID 57326228
[(3-Imidazolylpropyl)amino](propylamino)methane-1-thione
CID 17374308
5-(3-Imidazol-1-ylpropyl)-1,3,5-triazinane-2-thione
CID 737326
1,3-Di(1h-imidazol-1-yl)propane
CID 15028898
Urea, 1-(2-(4,5-dihydro-1H-imidazol-1-yl)ethyl)-3-(2-(1H-imidazol-1-yl)ethyl)-2-thio-
CID 3048645

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-ylpropan-1-amine;3-imidazol-1-ylpropylcarbamodithioic acid?
The IUPAC name of 3-imidazol-1-ylpropan-1-amine;3-imidazol-1-ylpropylcarbamodithioic acid (CID 118705655) is 3-imidazol-1-ylpropan-1-amine;3-imidazol-1-ylpropylcarbamodithioic acid.
What is the SMILES notation for 3-imidazol-1-ylpropan-1-amine;3-imidazol-1-ylpropylcarbamodithioic acid?
The canonical SMILES for 3-imidazol-1-ylpropan-1-amine;3-imidazol-1-ylpropylcarbamodithioic acid is NCCCn1ccnc1.S=C(S)NCCCn1ccnc1.
What is the InChIKey of 3-imidazol-1-ylpropan-1-amine;3-imidazol-1-ylpropylcarbamodithioic acid?
The InChIKey is RRZFGRRUEJHHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S2.C6H11N3/c11-7(12)9-2-1-4-10-5-3-8-6-10;7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4H2,(H2,9,11,12);3,5-6H,1-2,4,7H2.
What are the key properties of 3-imidazol-1-ylpropan-1-amine;3-imidazol-1-ylpropylcarbamodithioic acid?
3-imidazol-1-ylpropan-1-amine;3-imidazol-1-ylpropylcarbamodithioic acid has a molecular weight of 326.50 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-ylpropan-1-amine;3-imidazol-1-ylpropylcarbamodithioic acid is sourced from PubChem (CID 118705655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).