6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione

C12H20N4S — CID 82457097

IUPAC6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione
SMILESS=c1cc(NCCCCN2CCCC2)[nH]cn1
InChIInChI=1S/C12H20N4S/c17-12-9-11(14-10-15-12)13-5-1-2-6-16-7-3-4-8-16/h9-10H,1-8H2,(H2,13,14,15,17)
InChIKeyCFGIGTLQXAKMFQ-UHFFFAOYSA-N
MW252.39 g/mol
LogP2.43
Rot. Bonds6

About 6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione

6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione (PubChem CID 82457097) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione
PubChem CID82457097
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione
SMILESS=c1cc(NCCCCN2CCCC2)[nH]cn1
InChIInChI=1S/C12H20N4S/c17-12-9-11(14-10-15-12)13-5-1-2-6-16-7-3-4-8-16/h9-10H,1-8H2,(H2,13,14,15,17)
InChIKeyCFGIGTLQXAKMFQ-UHFFFAOYSA-N
XLogP2.43
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-pyrrolidin-1-ylpiperidin-1-yl)-1H-pyrimidine-4-thione
CID 149685532
2-Amino-6-(butylamino)pyrimidine-4(1H)-thione
CID 3668605
6-(Pyrrolidin-1-yl)pyrimidine-4-thiol
CID 33697875
6-[2-(diethylamino)ethylamino]-1H-pyrimidine-4-thione
CID 82457083
6-(butylamino)-1H-pyrimidine-4-thione
CID 82457087
6-[4-(diethylamino)butylamino]-1H-pyrimidine-4-thione
CID 82457096
6-[3-(dimethylamino)propylamino]-1H-pyrimidine-4-thione
CID 82457102
6-[3-(diethylamino)propylamino]-1H-pyrimidine-4-thione
CID 82457103
6-[4-(diethylamino)butylamino]-2-methyl-1H-pyrimidine-4-thione
CID 82457160
2-methyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione
CID 82457161
2-ethyl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione
CID 82457223
2-propan-2-yl-6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione
CID 82457284

Frequently Asked Questions

What is the IUPAC name of 6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione (CID 82457097) is 6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione is S=c1cc(NCCCCN2CCCC2)[nH]cn1.
What is the InChIKey of 6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione?
The InChIKey is CFGIGTLQXAKMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c17-12-9-11(14-10-15-12)13-5-1-2-6-16-7-3-4-8-16/h9-10H,1-8H2,(H2,13,14,15,17).
What are the key properties of 6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione?
6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione has a molecular weight of 252.39 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-pyrrolidin-1-ylbutylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).