6-(3-imidazol-1-ylpropylamino)-2-propyl-1H-pyrimidine-4-thione

C13H19N5S — CID 82457376

IUPAC6-(3-imidazol-1-ylpropylamino)-2-propyl-1H-pyrimidine-4-thione
SMILESCCCc1nc(=S)cc(NCCCn2ccnc2)[nH]1
InChIInChI=1S/C13H19N5S/c1-2-4-11-16-12(9-13(19)17-11)15-5-3-7-18-8-6-14-10-18/h6,8-10H,2-5,7H2,1H3,(H2,15,16,17,19)
InChIKeyVHNAIPZNGNRLHB-UHFFFAOYSA-N
MW277.40 g/mol
LogP2.79
Rot. Bonds7

About 6-(3-imidazol-1-ylpropylamino)-2-propyl-1H-pyrimidine-4-thione

6-(3-imidazol-1-ylpropylamino)-2-propyl-1H-pyrimidine-4-thione (PubChem CID 82457376) has the molecular formula C13H19N5S and a molecular weight of 277.40 g/mol. Its IUPAC name is 6-(3-imidazol-1-ylpropylamino)-2-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(3-imidazol-1-ylpropylamino)-2-propyl-1H-pyrimidine-4-thione
PubChem CID82457376
Molecular FormulaC13H19N5S
Molecular Weight277.40 g/mol
Exact Mass277.14
IUPAC Name6-(3-imidazol-1-ylpropylamino)-2-propyl-1H-pyrimidine-4-thione
SMILESCCCc1nc(=S)cc(NCCCn2ccnc2)[nH]1
InChIInChI=1S/C13H19N5S/c1-2-4-11-16-12(9-13(19)17-11)15-5-3-7-18-8-6-14-10-18/h6,8-10H,2-5,7H2,1H3,(H2,15,16,17,19)
InChIKeyVHNAIPZNGNRLHB-UHFFFAOYSA-N
XLogP2.79
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine
CID 80753525
6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80753527
N-(3-imidazol-1-ylpropyl)-4-methylpyrimidin-2-amine
CID 62960707
N-(3-imidazol-1-ylpropyl)-2,5-dimethylaniline
CID 54960830
4-N-(3-imidazol-1-ylpropyl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80753606
N'-(3-imidazol-1-ylpropyl)-N-propylethane-1,2-diamine
CID 53216159
2-amino-6-(butylamino)-1H-pyrimidine-4-thione
CID 3668605
2-tert-butyl-6-(butylamino)-1H-pyrimidine-4-thione
CID 82457388
5-chloro-N-(3-imidazol-1-ylpropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918251
4-(3-imidazol-1-ylpropylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136973860
6-hydrazinyl-N-(2-imidazol-1-ylethyl)-2-propylpyrimidin-4-amine
CID 80947963
N-(3-imidazol-1-ylpropyl)ethanesulfonamide
CID 19685069

Frequently Asked Questions

What is the IUPAC name of 6-(3-imidazol-1-ylpropylamino)-2-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(3-imidazol-1-ylpropylamino)-2-propyl-1H-pyrimidine-4-thione (CID 82457376) is 6-(3-imidazol-1-ylpropylamino)-2-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(3-imidazol-1-ylpropylamino)-2-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(3-imidazol-1-ylpropylamino)-2-propyl-1H-pyrimidine-4-thione is CCCc1nc(=S)cc(NCCCn2ccnc2)[nH]1.
What is the InChIKey of 6-(3-imidazol-1-ylpropylamino)-2-propyl-1H-pyrimidine-4-thione?
The InChIKey is VHNAIPZNGNRLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S/c1-2-4-11-16-12(9-13(19)17-11)15-5-3-7-18-8-6-14-10-18/h6,8-10H,2-5,7H2,1H3,(H2,15,16,17,19).
What are the key properties of 6-(3-imidazol-1-ylpropylamino)-2-propyl-1H-pyrimidine-4-thione?
6-(3-imidazol-1-ylpropylamino)-2-propyl-1H-pyrimidine-4-thione has a molecular weight of 277.40 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-imidazol-1-ylpropylamino)-2-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).