2-[(1,4-dimethylpiperazin-2-yl)methyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

C16H26N4S — CID 106478753

IUPAC2-[(1,4-dimethylpiperazin-2-yl)methyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCN1CCN(C)C(Cc2nc(=S)c3c([nH]2)CCCCC3)C1
InChIInChI=1S/C16H26N4S/c1-19-8-9-20(2)12(11-19)10-15-17-14-7-5-3-4-6-13(14)16(21)18-15/h12H,3-11H2,1-2H3,(H,17,18,21)
InChIKeyUDTIRBDHABZWQG-UHFFFAOYSA-N
MW306.48 g/mol
LogP2.20
Rot. Bonds2

About 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

2-[(1,4-dimethylpiperazin-2-yl)methyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478753) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(1,4-dimethylpiperazin-2-yl)methyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478753
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC Name2-[(1,4-dimethylpiperazin-2-yl)methyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCN1CCN(C)C(Cc2nc(=S)c3c([nH]2)CCCCC3)C1
InChIInChI=1S/C16H26N4S/c1-19-8-9-20(2)12(11-19)10-15-17-14-7-5-3-4-6-13(14)16(21)18-15/h12H,3-11H2,1-2H3,(H,17,18,21)
InChIKeyUDTIRBDHABZWQG-UHFFFAOYSA-N
XLogP2.20
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 52.20
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)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476915
2-[(1,4-dimethylpiperazin-2-yl)methyl]-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476990
2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477168
2-[2-(diethylamino)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477180
2-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477199
2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477200
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477224
2-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477234
2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477240
2-(1,4-Dimethylpiperazin-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477418
2-(1,4-Dimethyl-1,4-diazepan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477457
2-[(1,4-Dimethylpiperazin-2-yl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477497

Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478753) is 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is CN1CCN(C)C(Cc2nc(=S)c3c([nH]2)CCCCC3)C1.
What is the InChIKey of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is UDTIRBDHABZWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S/c1-19-8-9-20(2)12(11-19)10-15-17-14-7-5-3-4-6-13(14)16(21)18-15/h12H,3-11H2,1-2H3,(H,17,18,21).
What are the key properties of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-[(1,4-dimethylpiperazin-2-yl)methyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 306.48 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-dimethylpiperazin-2-yl)methyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).