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

C14H21N7S2 — CID 17441898

IUPAC5-(propan-2-ylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione
SMILESCC(C)Nc1nn(CN2CCN(c3ncccn3)CC2)c(=S)s1
InChIInChI=1S/C14H21N7S2/c1-11(2)17-13-18-21(14(22)23-13)10-19-6-8-20(9-7-19)12-15-4-3-5-16-12/h3-5,11H,6-10H2,1-2H3,(H,17,18)
InChIKeyCLZHZCYPARWLEA-UHFFFAOYSA-N
MW351.51 g/mol
LogP2.06
Rot. Bonds5

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

5-(propan-2-ylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione (PubChem CID 17441898) has the molecular formula C14H21N7S2 and a molecular weight of 351.51 g/mol. Its IUPAC name is 5-(propan-2-ylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(propan-2-ylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione
PubChem CID17441898
Molecular FormulaC14H21N7S2
Molecular Weight351.51 g/mol
Exact Mass351.13
IUPAC Name5-(propan-2-ylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione
SMILESCC(C)Nc1nn(CN2CCN(c3ncccn3)CC2)c(=S)s1
InChIInChI=1S/C14H21N7S2/c1-11(2)17-13-18-21(14(22)23-13)10-19-6-8-20(9-7-19)12-15-4-3-5-16-12/h3-5,11H,6-10H2,1-2H3,(H,17,18)
InChIKeyCLZHZCYPARWLEA-UHFFFAOYSA-N
XLogP2.06
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-(propan-2-ylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(propan-2-ylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(propan-2-ylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione (CID 17441898) is 5-(propan-2-ylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(propan-2-ylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(propan-2-ylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione is CC(C)Nc1nn(CN2CCN(c3ncccn3)CC2)c(=S)s1.
What is the InChIKey of 5-(propan-2-ylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione?
The InChIKey is CLZHZCYPARWLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7S2/c1-11(2)17-13-18-21(14(22)23-13)10-19-6-8-20(9-7-19)12-15-4-3-5-16-12/h3-5,11H,6-10H2,1-2H3,(H,17,18).
What are the key properties of 5-(propan-2-ylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione?
5-(propan-2-ylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione has a molecular weight of 351.51 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propan-2-ylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 17441898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).