5-(methylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione

C12H17N7S2 — CID 9232275

IUPAC5-(methylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione
SMILESCNc1nn(CN2CCN(c3ncccn3)CC2)c(=S)s1
InChIInChI=1S/C12H17N7S2/c1-13-11-16-19(12(20)21-11)9-17-5-7-18(8-6-17)10-14-3-2-4-15-10/h2-4H,5-9H2,1H3,(H,13,16)
InChIKeyCSXCAXPIYMSVCW-UHFFFAOYSA-N
MW323.45 g/mol
LogP1.29
Rot. Bonds4

About 5-(methylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione

5-(methylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione (PubChem CID 9232275) has the molecular formula C12H17N7S2 and a molecular weight of 323.45 g/mol. Its IUPAC name is 5-(methylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(methylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione
PubChem CID9232275
Molecular FormulaC12H17N7S2
Molecular Weight323.45 g/mol
Exact Mass323.10
IUPAC Name5-(methylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione
SMILESCNc1nn(CN2CCN(c3ncccn3)CC2)c(=S)s1
InChIInChI=1S/C12H17N7S2/c1-13-11-16-19(12(20)21-11)9-17-5-7-18(8-6-17)10-14-3-2-4-15-10/h2-4H,5-9H2,1H3,(H,13,16)
InChIKeyCSXCAXPIYMSVCW-UHFFFAOYSA-N
XLogP1.29
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.45
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-(propan-2-ylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione
CID 17441898
5-(methylamino)-3-(piperidin-1-ylmethyl)-1,3,4-thiadiazole-2-thione
CID 9184176
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-thione
CID 9183916
4-prop-2-enyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9232122
5-(2-ethoxyanilino)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
CID 17473707
4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2635970
5-methyl-3-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
CID 18150033
2-[4-[(1-methylazetidin-3-yl)methyl]piperazin-1-yl]pyrimidine
CID 171069848
ethyl 4-[[5-(propan-2-ylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 17445388
2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine
CID 102273193
N-methyl-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 4550409
2-[4-(azetidin-3-ylmethyl)piperazin-1-yl]pyrimidine;ethane
CID 171070316

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(methylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione (CID 9232275) is 5-(methylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(methylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(methylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione is CNc1nn(CN2CCN(c3ncccn3)CC2)c(=S)s1.
What is the InChIKey of 5-(methylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione?
The InChIKey is CSXCAXPIYMSVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7S2/c1-13-11-16-19(12(20)21-11)9-17-5-7-18(8-6-17)10-14-3-2-4-15-10/h2-4H,5-9H2,1H3,(H,13,16).
What are the key properties of 5-(methylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione?
5-(methylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione has a molecular weight of 323.45 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 9232275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).