2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-propyl-1H-pyrimidine-4-thione

C14H24N4S — CID 106475170

IUPAC2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C2CN(C)CCCN2C)[nH]1
InChIInChI=1S/C14H24N4S/c1-4-6-11-9-13(19)16-14(15-11)12-10-17(2)7-5-8-18(12)3/h9,12H,4-8,10H2,1-3H3,(H,15,16,19)
InChIKeyPLWABFBIZUFTCN-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.40
Rot. Bonds3

About 2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-propyl-1H-pyrimidine-4-thione

2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475170) has the molecular formula C14H24N4S and a molecular weight of 280.44 g/mol. Its IUPAC name is 2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475170
Molecular FormulaC14H24N4S
Molecular Weight280.44 g/mol
Exact Mass280.17
IUPAC Name2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C2CN(C)CCCN2C)[nH]1
InChIInChI=1S/C14H24N4S/c1-4-6-11-9-13(19)16-14(15-11)12-10-17(2)7-5-8-18(12)3/h9,12H,4-8,10H2,1-3H3,(H,15,16,19)
InChIKeyPLWABFBIZUFTCN-UHFFFAOYSA-N
XLogP2.40
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-dimethylpiperazin-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475132
2-[2-(diethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475148
2-[2-(dimethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475169
2-[(dimethylamino)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475204
2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475212
2-(1,4-dimethylpiperazin-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475390
2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475425
2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475466
6-tert-butyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione
CID 106475930
6-tert-butyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-4-thione
CID 106475972
2-(1,4-dimethylpiperazin-2-yl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476147
2-[2-(diethylamino)ethyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106476161

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-propyl-1H-pyrimidine-4-thione (CID 106475170) is 2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(C2CN(C)CCCN2C)[nH]1.
What is the InChIKey of 2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is PLWABFBIZUFTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4S/c1-4-6-11-9-13(19)16-14(15-11)12-10-17(2)7-5-8-18(12)3/h9,12H,4-8,10H2,1-3H3,(H,15,16,19).
What are the key properties of 2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-propyl-1H-pyrimidine-4-thione?
2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 280.44 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).