6-(3-methylbutylamino)-1H-pyrimidine-4-thione

C9H15N3S — CID 82457121

IUPAC6-(3-methylbutylamino)-1H-pyrimidine-4-thione
SMILESCC(C)CCNc1cc(=S)nc[nH]1
InChIInChI=1S/C9H15N3S/c1-7(2)3-4-10-8-5-9(13)12-6-11-8/h5-7H,3-4H2,1-2H3,(H2,10,11,12,13)
InChIKeyMOXDUBQLVOWPCL-UHFFFAOYSA-N
MW197.31 g/mol
LogP2.60
Rot. Bonds4

About 6-(3-methylbutylamino)-1H-pyrimidine-4-thione

6-(3-methylbutylamino)-1H-pyrimidine-4-thione (PubChem CID 82457121) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is 6-(3-methylbutylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(3-methylbutylamino)-1H-pyrimidine-4-thione
PubChem CID82457121
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name6-(3-methylbutylamino)-1H-pyrimidine-4-thione
SMILESCC(C)CCNc1cc(=S)nc[nH]1
InChIInChI=1S/C9H15N3S/c1-7(2)3-4-10-8-5-9(13)12-6-11-8/h5-7H,3-4H2,1-2H3,(H2,10,11,12,13)
InChIKeyMOXDUBQLVOWPCL-UHFFFAOYSA-N
XLogP2.60
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(butylamino)pyrimidine-4(1H)-thione
CID 3668605
6-(ethylamino)-1H-pyrimidine-4-thione
CID 82457077
6-(hexylamino)-1H-pyrimidine-4-thione
CID 82457080
6-(tert-butylamino)-1H-pyrimidine-4-thione
CID 82457085
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-(butan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457108
6-(pentylamino)-1H-pyrimidine-4-thione
CID 82457109
6-(2-methylpropylamino)-1H-pyrimidine-4-thione
CID 82457112
6-(butylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457151

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbutylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(3-methylbutylamino)-1H-pyrimidine-4-thione (CID 82457121) is 6-(3-methylbutylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(3-methylbutylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(3-methylbutylamino)-1H-pyrimidine-4-thione is CC(C)CCNc1cc(=S)nc[nH]1.
What is the InChIKey of 6-(3-methylbutylamino)-1H-pyrimidine-4-thione?
The InChIKey is MOXDUBQLVOWPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-7(2)3-4-10-8-5-9(13)12-6-11-8/h5-7H,3-4H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 6-(3-methylbutylamino)-1H-pyrimidine-4-thione?
6-(3-methylbutylamino)-1H-pyrimidine-4-thione has a molecular weight of 197.31 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbutylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).