2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

C14H22N4S — CID 106477457

IUPAC2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESCN1CCCN(C)C(c2nc(=S)c3c([nH]2)CCC3)C1
InChIInChI=1S/C14H22N4S/c1-17-7-4-8-18(2)12(9-17)13-15-11-6-3-5-10(11)14(19)16-13/h12H,3-9H2,1-2H3,(H,15,16,19)
InChIKeySXRNINOHNIVTDH-UHFFFAOYSA-N
MW278.42 g/mol
LogP1.94
Rot. Bonds1

About 2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (PubChem CID 106477457) has the molecular formula C14H22N4S and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
PubChem CID106477457
Molecular FormulaC14H22N4S
Molecular Weight278.42 g/mol
Exact Mass278.16
IUPAC Name2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESCN1CCCN(C)C(c2nc(=S)c3c([nH]2)CCC3)C1
InChIInChI=1S/C14H22N4S/c1-17-7-4-8-18(2)12(9-17)13-15-11-6-3-5-10(11)14(19)16-13/h12H,3-9H2,1-2H3,(H,15,16,19)
InChIKeySXRNINOHNIVTDH-UHFFFAOYSA-N
XLogP1.94
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 51.94
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

1,2,6,7-Tetramethyl-3a,7a-dihydroimidazo[4,5-c]pyridin-4-amine
CID 20662694
2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475170
2-(1,4-dimethyl-1,4-diazepan-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476951
2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477168
2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477200
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-[2-(Dimethylamino)ethyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477456
2-[(Dimethylamino)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477489
2-[(1,4-Dimethylpiperazin-2-yl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477497
2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477958
2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478210

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (CID 106477457) is 2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is CN1CCCN(C)C(c2nc(=S)c3c([nH]2)CCC3)C1.
What is the InChIKey of 2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The InChIKey is SXRNINOHNIVTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c1-17-7-4-8-18(2)12(9-17)13-15-11-6-3-5-10(11)14(19)16-13/h12H,3-9H2,1-2H3,(H,15,16,19).
What are the key properties of 2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
2-(1,4-dimethyl-1,4-diazepan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione has a molecular weight of 278.42 g/mol, XLogP of 1.94, 1 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)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 106477457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).