6-[4-(diethylamino)butylamino]-1H-pyrimidine-4-thione

C12H22N4S — CID 82457096

IUPAC6-[4-(diethylamino)butylamino]-1H-pyrimidine-4-thione
SMILESCCN(CC)CCCCNc1cc(=S)nc[nH]1
InChIInChI=1S/C12H22N4S/c1-3-16(4-2)8-6-5-7-13-11-9-12(17)15-10-14-11/h9-10H,3-8H2,1-2H3,(H2,13,14,15,17)
InChIKeyJRTKVTVGVSFQIM-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.67
Rot. Bonds8

About 6-[4-(diethylamino)butylamino]-1H-pyrimidine-4-thione

6-[4-(diethylamino)butylamino]-1H-pyrimidine-4-thione (PubChem CID 82457096) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 6-[4-(diethylamino)butylamino]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-[4-(diethylamino)butylamino]-1H-pyrimidine-4-thione
PubChem CID82457096
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name6-[4-(diethylamino)butylamino]-1H-pyrimidine-4-thione
SMILESCCN(CC)CCCCNc1cc(=S)nc[nH]1
InChIInChI=1S/C12H22N4S/c1-3-16(4-2)8-6-5-7-13-11-9-12(17)15-10-14-11/h9-10H,3-8H2,1-2H3,(H2,13,14,15,17)
InChIKeyJRTKVTVGVSFQIM-UHFFFAOYSA-N
XLogP2.67
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.67
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

2-amino-6-(propylamino)-1H-pyrimidine-4-thione
CID 3720756
2-amino-6-(ethylamino)-1H-pyrimidine-4-thione
CID 4162666
5-amino-6-(dibutylamino)-1H-pyrimidine-4-thione
CID 20085328
N'-methyl-N-[(Z)-3-(methylamino)-1-[4-(methylamino)butylamino]prop-1-enyl]methanimidamide
CID 90453906
2-amino-6-(heptan-4-ylamino)-1H-pyrimidine-4-thione
CID 134569086
N'-(3-ethyl-2,6-dihydro-1H-pyrimidin-4-yl)-N,N-dimethylmethanimidamide
CID 141139039
2-Amino-6-(butylamino)pyrimidine-4(1H)-thione
CID 3668605
6-(Pyrrolidin-1-yl)pyrimidine-4-thiol
CID 33697875
6-(ethylamino)-1H-pyrimidine-4-thione
CID 82457077
6-(hexylamino)-1H-pyrimidine-4-thione
CID 82457080
6-[2-(diethylamino)ethylamino]-1H-pyrimidine-4-thione
CID 82457083
6-(butylamino)-1H-pyrimidine-4-thione
CID 82457087

Frequently Asked Questions

What is the IUPAC name of 6-[4-(diethylamino)butylamino]-1H-pyrimidine-4-thione?
The IUPAC name of 6-[4-(diethylamino)butylamino]-1H-pyrimidine-4-thione (CID 82457096) is 6-[4-(diethylamino)butylamino]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-[4-(diethylamino)butylamino]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-[4-(diethylamino)butylamino]-1H-pyrimidine-4-thione is CCN(CC)CCCCNc1cc(=S)nc[nH]1.
What is the InChIKey of 6-[4-(diethylamino)butylamino]-1H-pyrimidine-4-thione?
The InChIKey is JRTKVTVGVSFQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-3-16(4-2)8-6-5-7-13-11-9-12(17)15-10-14-11/h9-10H,3-8H2,1-2H3,(H2,13,14,15,17).
What are the key properties of 6-[4-(diethylamino)butylamino]-1H-pyrimidine-4-thione?
6-[4-(diethylamino)butylamino]-1H-pyrimidine-4-thione has a molecular weight of 254.40 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(diethylamino)butylamino]-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).