N-prop-2-enyl-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbothioamide

C16H23N7S — CID 35758483

IUPACN-prop-2-enyl-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(c2nc(C)nc3c(C)nn(C)c23)CC1
InChIInChI=1S/C16H23N7S/c1-5-6-17-16(24)23-9-7-22(8-10-23)15-14-13(18-12(3)19-15)11(2)20-21(14)4/h5H,1,6-10H2,2-4H3,(H,17,24)
InChIKeyCGEXMWFOOWHKMW-UHFFFAOYSA-N
MW345.48 g/mol
LogP1.16
Rot. Bonds3

About N-prop-2-enyl-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbothioamide

N-prop-2-enyl-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbothioamide (PubChem CID 35758483) has the molecular formula C16H23N7S and a molecular weight of 345.48 g/mol. Its IUPAC name is N-prop-2-enyl-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-prop-2-enyl-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbothioamide
PubChem CID35758483
Molecular FormulaC16H23N7S
Molecular Weight345.48 g/mol
Exact Mass345.17
IUPAC NameN-prop-2-enyl-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(c2nc(C)nc3c(C)nn(C)c23)CC1
InChIInChI=1S/C16H23N7S/c1-5-6-17-16(24)23-9-7-22(8-10-23)15-14-13(18-12(3)19-15)11(2)20-21(14)4/h5H,1,6-10H2,2-4H3,(H,17,24)
InChIKeyCGEXMWFOOWHKMW-UHFFFAOYSA-N
XLogP1.16
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbothioamide?
The IUPAC name of N-prop-2-enyl-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbothioamide (CID 35758483) is N-prop-2-enyl-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-prop-2-enyl-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-prop-2-enyl-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbothioamide is C=CCNC(=S)N1CCN(c2nc(C)nc3c(C)nn(C)c23)CC1.
What is the InChIKey of N-prop-2-enyl-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbothioamide?
The InChIKey is CGEXMWFOOWHKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7S/c1-5-6-17-16(24)23-9-7-22(8-10-23)15-14-13(18-12(3)19-15)11(2)20-21(14)4/h5H,1,6-10H2,2-4H3,(H,17,24).
What are the key properties of N-prop-2-enyl-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbothioamide?
N-prop-2-enyl-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbothioamide has a molecular weight of 345.48 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 35758483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).