4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioic S-acid

C16H13ClF3N5OS — CID 87618619

IUPAC4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioic S-acid
SMILESO=C(S)N1CCN(c2ncnc3[nH]c4cc(C(F)(F)F)c(Cl)cc4c23)CC1
InChIInChI=1S/C16H13ClF3N5OS/c17-10-5-8-11(6-9(10)16(18,19)20)23-13-12(8)14(22-7-21-13)24-1-3-25(4-2-24)15(26)27/h5-7H,1-4H2,(H,26,27)(H,21,22,23)
InChIKeyMOKZNAYPZKNKAR-UHFFFAOYSA-N
MW415.83 g/mol
LogP3.96
Rot. Bonds1

About 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioic S-acid

4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioic S-acid (PubChem CID 87618619) has the molecular formula C16H13ClF3N5OS and a molecular weight of 415.83 g/mol. Its IUPAC name is 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioic S-acid.

Molecular Properties

Compound Name4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioic S-acid
PubChem CID87618619
Molecular FormulaC16H13ClF3N5OS
Molecular Weight415.83 g/mol
Exact Mass415.05
IUPAC Name4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioic S-acid
SMILESO=C(S)N1CCN(c2ncnc3[nH]c4cc(C(F)(F)F)c(Cl)cc4c23)CC1
InChIInChI=1S/C16H13ClF3N5OS/c17-10-5-8-11(6-9(10)16(18,19)20)23-13-12(8)14(22-7-21-13)24-1-3-25(4-2-24)15(26)27/h5-7H,1-4H2,(H,26,27)(H,21,22,23)
InChIKeyMOKZNAYPZKNKAR-UHFFFAOYSA-N
XLogP3.96
TPSA65.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioic S-acid?
The IUPAC name of 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioic S-acid (CID 87618619) is 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioic S-acid.
What is the SMILES notation for 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioic S-acid?
The canonical SMILES for 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioic S-acid is O=C(S)N1CCN(c2ncnc3[nH]c4cc(C(F)(F)F)c(Cl)cc4c23)CC1.
What is the InChIKey of 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioic S-acid?
The InChIKey is MOKZNAYPZKNKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N5OS/c17-10-5-8-11(6-9(10)16(18,19)20)23-13-12(8)14(22-7-21-13)24-1-3-25(4-2-24)15(26)27/h5-7H,1-4H2,(H,26,27)(H,21,22,23).
What are the key properties of 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioic S-acid?
4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioic S-acid has a molecular weight of 415.83 g/mol, XLogP of 3.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioic S-acid is sourced from PubChem (CID 87618619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).